benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride

C67H80ClN5O15S — CID 162107168

IUPACbenzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.S
InChIInChI=1S/C34H38N2O7.C25H24N2O4.C8H15NO4.ClH.H2S/c1-22(35-33(40)43-34(2,3)4)30(37)19-18-29(31(38)41-20-23-12-6-5-7-13-23)36-32(39)42-21-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28;26-14-23(24(28)30-15-17-8-2-1-3-9-17)27-25(29)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22;1-5(6(10)11)9-7(12)13-8(2,3)4;;/h5-17,22,28-29H,18-21H2,1-4H3,(H,35,40)(H,36,39);1-13,22-23H,14-16,26H2,(H,27,29);5H,1-4H3,(H,9,12)(H,10,11);1H;1H2/t22-,29-;23-;5-;;/m000../s1
InChIKeyGUODSXCEZJHDKQ-QFXWMQBYSA-N
MW1262.92 g/mol
LogP11.01
Rot. Bonds20

About benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride

benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride (PubChem CID 162107168) has the molecular formula C67H80ClN5O15S and a molecular weight of 1262.92 g/mol. Its IUPAC name is benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride
PubChem CID162107168
Molecular FormulaC67H80ClN5O15S
Molecular Weight1262.92 g/mol
Exact Mass1261.51
IUPAC Namebenzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.S
InChIInChI=1S/C34H38N2O7.C25H24N2O4.C8H15NO4.ClH.H2S/c1-22(35-33(40)43-34(2,3)4)30(37)19-18-29(31(38)41-20-23-12-6-5-7-13-23)36-32(39)42-21-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28;26-14-23(24(28)30-15-17-8-2-1-3-9-17)27-25(29)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22;1-5(6(10)11)9-7(12)13-8(2,3)4;;/h5-17,22,28-29H,18-21H2,1-4H3,(H,35,40)(H,36,39);1-13,22-23H,14-16,26H2,(H,27,29);5H,1-4H3,(H,9,12)(H,10,11);1H;1H2/t22-,29-;23-;5-;;/m000../s1
InChIKeyGUODSXCEZJHDKQ-QFXWMQBYSA-N
XLogP11.01
TPSA286.31 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001262.92
LogP ≤ 511.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride with MolForge

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Related Compounds

dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 166040015
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
benzyl (2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoate;benzyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate;benzyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoic acid
CID 159293788

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride?
The IUPAC name of benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride (CID 162107168) is benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride.
What is the SMILES notation for benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride?
The canonical SMILES for benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride is C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.S.
What is the InChIKey of benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride?
The InChIKey is GUODSXCEZJHDKQ-QFXWMQBYSA-N. The full InChI is InChI=1S/C34H38N2O7.C25H24N2O4.C8H15NO4.ClH.H2S/c1-22(35-33(40)43-34(2,3)4)30(37)19-18-29(31(38)41-20-23-12-6-5-7-13-23)36-32(39)42-21-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28;26-14-23(24(28)30-15-17-8-2-1-3-9-17)27-25(29)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22;1-5(6(10)11)9-7(12)13-8(2,3)4;;/h5-17,22,28-29H,18-21H2,1-4H3,(H,35,40)(H,36,39);1-13,22-23H,14-16,26H2,(H,27,29);5H,1-4H3,(H,9,12)(H,10,11);1H;1H2/t22-,29-;23-;5-;;/m000../s1.
What are the key properties of benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride?
benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride has a molecular weight of 1262.92 g/mol, XLogP of 11.01, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;benzyl (2S,6S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane;hydrochloride is sourced from PubChem (CID 162107168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).