(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide

C21H25N3O3S — CID 88587408

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1Sc1cccc(O)c1
InChIInChI=1S/C21H25N3O3S/c22-20(26)18(13-15-7-2-1-3-8-15)23-21(27)19-11-4-5-12-24(19)28-17-10-6-9-16(25)14-17/h1-3,6-10,14,18-19,25H,4-5,11-13H2,(H2,22,26)(H,23,27)/t18-,19-/m0/s1
InChIKeyGTJKIKQCQSZFCS-OALUTQOASA-N
MW399.52 g/mol
LogP2.47
Rot. Bonds7

About (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide (PubChem CID 88587408) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide
PubChem CID88587408
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1Sc1cccc(O)c1
InChIInChI=1S/C21H25N3O3S/c22-20(26)18(13-15-7-2-1-3-8-15)23-21(27)19-11-4-5-12-24(19)28-17-10-6-9-16(25)14-17/h1-3,6-10,14,18-19,25H,4-5,11-13H2,(H2,22,26)(H,23,27)/t18-,19-/m0/s1
InChIKeyGTJKIKQCQSZFCS-OALUTQOASA-N
XLogP2.47
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-cyclohexylpiperidine-4-carboxamide
CID 156607431
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide
CID 11532972
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(cyclobutanecarbonyl)piperidine-4-carboxamide
CID 72864947
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71401022
(2S)-1-acetyl-N-[2-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10127616
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757
(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 59428659
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 169439762
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 16737287
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10604723
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(naphthalene-2-carbonyl)piperidine-4-carboxamide
CID 18734987

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide (CID 88587408) is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1Sc1cccc(O)c1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide?
The InChIKey is GTJKIKQCQSZFCS-OALUTQOASA-N. The full InChI is InChI=1S/C21H25N3O3S/c22-20(26)18(13-15-7-2-1-3-8-15)23-21(27)19-11-4-5-12-24(19)28-17-10-6-9-16(25)14-17/h1-3,6-10,14,18-19,25H,4-5,11-13H2,(H2,22,26)(H,23,27)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide?
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide is sourced from PubChem (CID 88587408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).