(4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid

C14H17NO3S — CID 87460530

IUPAC(4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid
SMILESC[C@@H](NC(=O)CCc1ccccc1)C(=O)CC(=O)S
InChIInChI=1S/C14H17NO3S/c1-10(12(16)9-14(18)19)15-13(17)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyMPYJAQQMUVVRKN-SNVBAGLBSA-N
MW279.36 g/mol
LogP1.54
Rot. Bonds7

About (4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid

(4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid (PubChem CID 87460530) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid.

Molecular Properties

Compound Name(4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid
PubChem CID87460530
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid
SMILESC[C@@H](NC(=O)CCc1ccccc1)C(=O)CC(=O)S
InChIInChI=1S/C14H17NO3S/c1-10(12(16)9-14(18)19)15-13(17)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyMPYJAQQMUVVRKN-SNVBAGLBSA-N
XLogP1.54
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromobutan-2-yl)-3-phenylpropanamide
CID 83178672
1-(3-phenylpropanoylamino)ethyl acetate
CID 174586690
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
N-(1-cyanopropan-2-yl)-3-phenylpropanamide
CID 62089584
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3-phenylpropanamide
CID 110348001
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938

Frequently Asked Questions

What is the IUPAC name of (4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid?
The IUPAC name of (4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid (CID 87460530) is (4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid.
What is the SMILES notation for (4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid?
The canonical SMILES for (4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid is C[C@@H](NC(=O)CCc1ccccc1)C(=O)CC(=O)S.
What is the InChIKey of (4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid?
The InChIKey is MPYJAQQMUVVRKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10(12(16)9-14(18)19)15-13(17)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid?
(4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid has a molecular weight of 279.36 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-oxo-4-(3-phenylpropanoylamino)pentanethioic S-acid is sourced from PubChem (CID 87460530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).