(2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid

C18H17NO4S — CID 22791860

IUPAC(2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid
SMILESO=C(CCc1ccccc1)N[C@@H](SC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H17NO4S/c20-15(12-11-13-7-3-1-4-8-13)19-16(17(21)22)24-18(23)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyDARSQWMINMGCME-INIZCTEOSA-N
MW343.40 g/mol
LogP2.72
Rot. Bonds7

About (2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid

(2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid (PubChem CID 22791860) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid
PubChem CID22791860
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid
SMILESO=C(CCc1ccccc1)N[C@@H](SC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H17NO4S/c20-15(12-11-13-7-3-1-4-8-13)19-16(17(21)22)24-18(23)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyDARSQWMINMGCME-INIZCTEOSA-N
XLogP2.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid
CID 15850967
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
CID 131882838
CID 131882838
N-(4-bromobutan-2-yl)-3-phenylpropanamide
CID 83178672
2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid
CID 13322382
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
N-[(R)-(4-bromophenyl)-phenylmethyl]-3-phenylpropanamide
CID 985952
N-(1-cyanopropan-2-yl)-3-phenylpropanamide
CID 62089584
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-phenylpropanamide
CID 94514836
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid?
The IUPAC name of (2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid (CID 22791860) is (2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid.
What is the SMILES notation for (2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid?
The canonical SMILES for (2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid is O=C(CCc1ccccc1)N[C@@H](SC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid?
The InChIKey is DARSQWMINMGCME-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-15(12-11-13-7-3-1-4-8-13)19-16(17(21)22)24-18(23)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,19,20)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid?
(2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid has a molecular weight of 343.40 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid is sourced from PubChem (CID 22791860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).