(3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid

C22H26N2O5S — CID 97211301

IUPAC(3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C22H26N2O5S/c25-21(26)14-20(18-10-5-2-6-11-18)23-22(27)19-12-7-13-24(15-19)30(28,29)16-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,23,27)(H,25,26)/t19-,20-/m0/s1
InChIKeyROVOQRFJHVRDBA-PMACEKPBSA-N
MW430.53 g/mol
LogP2.56
Rot. Bonds8

About (3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid

(3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 97211301) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID97211301
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C22H26N2O5S/c25-21(26)14-20(18-10-5-2-6-11-18)23-22(27)19-12-7-13-24(15-19)30(28,29)16-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,23,27)(H,25,26)/t19-,20-/m0/s1
InChIKeyROVOQRFJHVRDBA-PMACEKPBSA-N
XLogP2.56
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
N-(3-aminobutyl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119496646
N-(1-amino-4-methylpentan-2-yl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119586713
4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 119171136
1-benzylsulfonyl-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 92676349
1-benzylsulfonyl-N-(2-bromophenyl)piperidine-3-carboxamide
CID 50808819
1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide
CID 119506455
(3R)-1-(dimethylsulfamoyl)-N-[(1S)-1-phenylpropyl]piperidine-3-carboxamide
CID 38018238
(3R)-1-benzylsulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 1445009
N-[1-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43909641

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 97211301) is (3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1)c1ccccc1.
What is the InChIKey of (3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is ROVOQRFJHVRDBA-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26N2O5S/c25-21(26)14-20(18-10-5-2-6-11-18)23-22(27)19-12-7-13-24(15-19)30(28,29)16-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,23,27)(H,25,26)/t19-,20-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
(3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 430.53 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 97211301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).