2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

C20H29N3O4S — CID 3805780

IUPAC2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCSCCC(N)C(=O)N1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C20H29N3O4S/c1-28-12-9-16(21)19(25)23-10-7-15(8-11-23)18(24)22-17(20(26)27)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27)
InChIKeyFBFGCSDBPIXNCH-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.12
Rot. Bonds9

About 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 3805780) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID3805780
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCSCCC(N)C(=O)N1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C20H29N3O4S/c1-28-12-9-16(21)19(25)23-10-7-15(8-11-23)18(24)22-17(20(26)27)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27)
InChIKeyFBFGCSDBPIXNCH-UHFFFAOYSA-N
XLogP1.12
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid 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

(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
CID 119273087
4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19999231
(2R)-2-[(1-benzoylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367535
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18312530
2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18311332
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890
1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 4835770
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 91975438
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 3805780) is 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid is CSCCC(N)C(=O)N1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is FBFGCSDBPIXNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-28-12-9-16(21)19(25)23-10-7-15(8-11-23)18(24)22-17(20(26)27)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27).
What are the key properties of 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 407.54 g/mol, XLogP of 1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 3805780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).