2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid

C19H19NO5S — CID 10430785

IUPAC2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)SC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H19NO5S/c1-13(20-19(24)25-12-14-8-4-2-5-9-14)18(23)26-16(17(21)22)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,20,24)(H,21,22)/t13-,16?/m0/s1
InChIKeyCUSAVZBMUJXUGZ-KNVGNIICSA-N
MW373.43 g/mol
LogP3.39
Rot. Bonds7

About 2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid

2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid (PubChem CID 10430785) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid
PubChem CID10430785
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)SC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H19NO5S/c1-13(20-19(24)25-12-14-8-4-2-5-9-14)18(23)26-16(17(21)22)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,20,24)(H,21,22)/t13-,16?/m0/s1
InChIKeyCUSAVZBMUJXUGZ-KNVGNIICSA-N
XLogP3.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid
CID 102092850
S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
CID 100973313
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 70494708
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid?
The IUPAC name of 2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid (CID 10430785) is 2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid?
The canonical SMILES for 2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)SC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid?
The InChIKey is CUSAVZBMUJXUGZ-KNVGNIICSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13(20-19(24)25-12-14-8-4-2-5-9-14)18(23)26-16(17(21)22)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,20,24)(H,21,22)/t13-,16?/m0/s1.
What are the key properties of 2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid?
2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid has a molecular weight of 373.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid is sourced from PubChem (CID 10430785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).