S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate

C17H17NO3S — CID 100973313

IUPACS-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C17H17NO3S/c1-13(16(19)22-15-10-6-3-7-11-15)18-17(20)21-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,18,20)
InChIKeyLJWVOADTCMUIQL-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.62
Rot. Bonds5

About S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate

S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate (PubChem CID 100973313) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate.

Molecular Properties

Compound NameS-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
PubChem CID100973313
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameS-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C17H17NO3S/c1-13(16(19)22-15-10-6-3-7-11-15)18-17(20)21-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,18,20)
InChIKeyLJWVOADTCMUIQL-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2R)-2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid
CID 102092850
2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid
CID 10430785
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate?
The IUPAC name of S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate (CID 100973313) is S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate.
What is the SMILES notation for S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate?
The canonical SMILES for S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate is CC(NC(=O)OCc1ccccc1)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate?
The InChIKey is LJWVOADTCMUIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-13(16(19)22-15-10-6-3-7-11-15)18-17(20)21-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,18,20).
What are the key properties of S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate?
S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate has a molecular weight of 315.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate is sourced from PubChem (CID 100973313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).