2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride

C79H130BrCl2N7O26Si — CID 159392654

IUPAC2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride
SMILESCO.COC(=O)C(CCBr)NC(=O)OC(C)(C)C.COC(=O)C(CCO)NC(=O)OC(C)(C)C.COC(=O)C(CCOc1ccc(CCCCNC(=O)OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.COC(=O)C(N)CCO.C[Si](C)(C)Cl.Cl.NC(CCO)C(=O)O.O=C(NCCCCc1ccc(O)cc1)OCc1ccccc1
InChIInChI=1S/C28H38N2O7.C18H21NO3.C10H18BrNO4.C10H19NO5.C5H11NO3.C4H9NO3.C3H9ClSi.CH4O.ClH/c1-28(2,3)37-27(33)30-24(25(31)34-4)17-19-35-23-15-13-21(14-16-23)10-8-9-18-29-26(32)36-20-22-11-6-5-7-12-22;20-17-11-9-15(10-12-17)6-4-5-13-19-18(21)22-14-16-7-2-1-3-8-16;1-10(2,3)16-9(14)12-7(5-6-11)8(13)15-4;1-10(2,3)16-9(14)11-7(5-6-12)8(13)15-4;1-9-5(8)4(6)2-3-7;5-3(1-2-6)4(7)8;1-5(2,3)4;1-2;/h5-7,11-16,24H,8-10,17-20H2,1-4H3,(H,29,32)(H,30,33);1-3,7-12,20H,4-6,13-14H2,(H,19,21);7H,5-6H2,1-4H3,(H,12,14);7,12H,5-6H2,1-4H3,(H,11,14);4,7H,2-3,6H2,1H3;3,6H,1-2,5H2,(H,7,8);1-3H3;2H,1H3;1H
InChIKeyMEUAXPGCVBEDGI-UHFFFAOYSA-N
MW1772.83 g/mol
LogP10.43
Rot. Bonds34

About 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride

2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride (PubChem CID 159392654) has the molecular formula C79H130BrCl2N7O26Si and a molecular weight of 1772.83 g/mol. Its IUPAC name is 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride.

Molecular Properties

Compound Name2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride
PubChem CID159392654
Molecular FormulaC79H130BrCl2N7O26Si
Molecular Weight1772.83 g/mol
Exact Mass1769.74
IUPAC Name2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride
SMILESCO.COC(=O)C(CCBr)NC(=O)OC(C)(C)C.COC(=O)C(CCO)NC(=O)OC(C)(C)C.COC(=O)C(CCOc1ccc(CCCCNC(=O)OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.COC(=O)C(N)CCO.C[Si](C)(C)Cl.Cl.NC(CCO)C(=O)O.O=C(NCCCCc1ccc(O)cc1)OCc1ccccc1
InChIInChI=1S/C28H38N2O7.C18H21NO3.C10H18BrNO4.C10H19NO5.C5H11NO3.C4H9NO3.C3H9ClSi.CH4O.ClH/c1-28(2,3)37-27(33)30-24(25(31)34-4)17-19-35-23-15-13-21(14-16-23)10-8-9-18-29-26(32)36-20-22-11-6-5-7-12-22;20-17-11-9-15(10-12-17)6-4-5-13-19-18(21)22-14-16-7-2-1-3-8-16;1-10(2,3)16-9(14)12-7(5-6-11)8(13)15-4;1-10(2,3)16-9(14)11-7(5-6-12)8(13)15-4;1-9-5(8)4(6)2-3-7;5-3(1-2-6)4(7)8;1-5(2,3)4;1-2;/h5-7,11-16,24H,8-10,17-20H2,1-4H3,(H,29,32)(H,30,33);1-3,7-12,20H,4-6,13-14H2,(H,19,21);7H,5-6H2,1-4H3,(H,12,14);7,12H,5-6H2,1-4H3,(H,11,14);4,7H,2-3,6H2,1H3;3,6H,1-2,5H2,(H,7,8);1-3H3;2H,1H3;1H
InChIKeyMEUAXPGCVBEDGI-UHFFFAOYSA-N
XLogP10.43
TPSA496.57 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001772.83
LogP ≤ 510.43
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride with MolForge

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate
CID 59750553
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl (2S)-5-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164717567
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate
CID 160808831

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride?
The IUPAC name of 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride (CID 159392654) is 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride.
What is the SMILES notation for 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride?
The canonical SMILES for 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride is CO.COC(=O)C(CCBr)NC(=O)OC(C)(C)C.COC(=O)C(CCO)NC(=O)OC(C)(C)C.COC(=O)C(CCOc1ccc(CCCCNC(=O)OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.COC(=O)C(N)CCO.C[Si](C)(C)Cl.Cl.NC(CCO)C(=O)O.O=C(NCCCCc1ccc(O)cc1)OCc1ccccc1.
What is the InChIKey of 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride?
The InChIKey is MEUAXPGCVBEDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O7.C18H21NO3.C10H18BrNO4.C10H19NO5.C5H11NO3.C4H9NO3.C3H9ClSi.CH4O.ClH/c1-28(2,3)37-27(33)30-24(25(31)34-4)17-19-35-23-15-13-21(14-16-23)10-8-9-18-29-26(32)36-20-22-11-6-5-7-12-22;20-17-11-9-15(10-12-17)6-4-5-13-19-18(21)22-14-16-7-2-1-3-8-16;1-10(2,3)16-9(14)12-7(5-6-11)8(13)15-4;1-10(2,3)16-9(14)11-7(5-6-12)8(13)15-4;1-9-5(8)4(6)2-3-7;5-3(1-2-6)4(7)8;1-5(2,3)4;1-2;/h5-7,11-16,24H,8-10,17-20H2,1-4H3,(H,29,32)(H,30,33);1-3,7-12,20H,4-6,13-14H2,(H,19,21);7H,5-6H2,1-4H3,(H,12,14);7,12H,5-6H2,1-4H3,(H,11,14);4,7H,2-3,6H2,1H3;3,6H,1-2,5H2,(H,7,8);1-3H3;2H,1H3;1H.
What are the key properties of 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride?
2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride has a molecular weight of 1772.83 g/mol, XLogP of 10.43, 34 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hydroxybutanoic acid;benzyl N-[4-(4-hydroxyphenyl)butyl]carbamate;chloro(trimethyl)silane;methanol;methyl 2-amino-4-hydroxybutanoate;methyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate;hydrochloride is sourced from PubChem (CID 159392654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).