(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

C21H24N2O6S — CID 3008170

IUPAC(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESO=C(N[C@H](CO)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C21H24N2O6S/c24-11-17(23-21(28)29-12-15-7-3-1-4-8-15)19(25)22-18(20(26)27)14-30-13-16-9-5-2-6-10-16/h1-10,17-18,24H,11-14H2,(H,22,25)(H,23,28)(H,26,27)/t17-,18+/m1/s1
InChIKeyUERYOBJTCMKIDQ-MSOLQXFVSA-N
MW432.50 g/mol
LogP1.78
Rot. Bonds11

About (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 3008170) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
PubChem CID3008170
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESO=C(N[C@H](CO)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C21H24N2O6S/c24-11-17(23-21(28)29-12-15-7-3-1-4-8-15)19(25)22-18(20(26)27)14-30-13-16-9-5-2-6-10-16/h1-10,17-18,24H,11-14H2,(H,22,25)(H,23,28)(H,26,27)/t17-,18+/m1/s1
InChIKeyUERYOBJTCMKIDQ-MSOLQXFVSA-N
XLogP1.78
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
benzyl N-[1-[(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 165355789
benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 10393949
2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 87534404
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861
(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4196318
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 3008170) is (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is O=C(N[C@H](CO)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is UERYOBJTCMKIDQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H24N2O6S/c24-11-17(23-21(28)29-12-15-7-3-1-4-8-15)19(25)22-18(20(26)27)14-30-13-16-9-5-2-6-10-16/h1-10,17-18,24H,11-14H2,(H,22,25)(H,23,28)(H,26,27)/t17-,18+/m1/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 432.50 g/mol, XLogP of 1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 3008170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).