benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride

C26H39ClN4O9 — CID 157087609

IUPACbenzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride
SMILESCN(C)C(=O)[C@@H](O)CNC(=O)OCc1ccccc1.CNC.Cl.O=C(NC[C@H](O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C13H18N2O4.C11H13NO5.C2H7N.ClH/c1-15(2)12(17)11(16)8-14-13(18)19-9-10-6-4-3-5-7-10;13-9(10(14)15)6-12-11(16)17-7-8-4-2-1-3-5-8;1-3-2;/h3-7,11,16H,8-9H2,1-2H3,(H,14,18);1-5,9,13H,6-7H2,(H,12,16)(H,14,15);3H,1-2H3;1H/t11-;9-;;/m00../s1
InChIKeyKMSHDLHYLKTXNE-CQJXHOHMSA-N
MW587.07 g/mol
LogP0.98
Rot. Bonds10

About benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride

benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride (PubChem CID 157087609) has the molecular formula C26H39ClN4O9 and a molecular weight of 587.07 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride
PubChem CID157087609
Molecular FormulaC26H39ClN4O9
Molecular Weight587.07 g/mol
Exact Mass586.24
IUPAC Namebenzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride
SMILESCN(C)C(=O)[C@@H](O)CNC(=O)OCc1ccccc1.CNC.Cl.O=C(NC[C@H](O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C13H18N2O4.C11H13NO5.C2H7N.ClH/c1-15(2)12(17)11(16)8-14-13(18)19-9-10-6-4-3-5-7-10;13-9(10(14)15)6-12-11(16)17-7-8-4-2-1-3-5-8;1-3-2;/h3-7,11,16H,8-9H2,1-2H3,(H,14,18);1-5,9,13H,6-7H2,(H,12,16)(H,14,15);3H,1-2H3;1H/t11-;9-;;/m00../s1
InChIKeyKMSHDLHYLKTXNE-CQJXHOHMSA-N
XLogP0.98
TPSA186.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.07
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

2-hydroxy-5-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12647876
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
(2S,3R)-3-methyl-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoic acid
CID 67806638
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-[3-(dimethylamino)-2-phenylpropyl]carbamate
CID 18470878
benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 102329953
benzyl N-[2-hydroxy-4-[methoxy(methyl)amino]-4-oxobutyl]carbamate
CID 172915842
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
2-hydroxy-3-(2-phenylmethoxypropanoylamino)propanoic acid
CID 66166214
benzyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]carbamate;hydrochloride
CID 69358558

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride?
The IUPAC name of benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride (CID 157087609) is benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride.
What is the SMILES notation for benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride?
The canonical SMILES for benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride is CN(C)C(=O)[C@@H](O)CNC(=O)OCc1ccccc1.CNC.Cl.O=C(NC[C@H](O)C(=O)O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride?
The InChIKey is KMSHDLHYLKTXNE-CQJXHOHMSA-N. The full InChI is InChI=1S/C13H18N2O4.C11H13NO5.C2H7N.ClH/c1-15(2)12(17)11(16)8-14-13(18)19-9-10-6-4-3-5-7-10;13-9(10(14)15)6-12-11(16)17-7-8-4-2-1-3-5-8;1-3-2;/h3-7,11,16H,8-9H2,1-2H3,(H,14,18);1-5,9,13H,6-7H2,(H,12,16)(H,14,15);3H,1-2H3;1H/t11-;9-;;/m00../s1.
What are the key properties of benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride?
benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride has a molecular weight of 587.07 g/mol, XLogP of 0.98, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]carbamate;(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 157087609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).