(2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid

C19H26N2O4S — CID 131922805

IUPAC(2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1CCN(C(=O)c2ccc(C)cc2)CC1)C(=O)O
InChIInChI=1S/C19H26N2O4S/c1-13-3-5-15(6-4-13)18(23)21-10-7-14(8-11-21)17(22)20-16(19(24)25)9-12-26-2/h3-6,14,16H,7-12H2,1-2H3,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKeyNMRBASNMXLBQHG-INIZCTEOSA-N
MW378.49 g/mol
LogP2.17
Rot. Bonds7

About (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 131922805) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID131922805
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name(2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1CCN(C(=O)c2ccc(C)cc2)CC1)C(=O)O
InChIInChI=1S/C19H26N2O4S/c1-13-3-5-15(6-4-13)18(23)21-10-7-14(8-11-21)17(22)20-16(19(24)25)9-12-26-2/h3-6,14,16H,7-12H2,1-2H3,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKeyNMRBASNMXLBQHG-INIZCTEOSA-N
XLogP2.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic 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

2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid
CID 3796792
1-(4-methylbenzoyl)-N-[(2S)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 94794763
1-(4-methylbenzoyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004083
(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910015
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
(2R)-2-[(1-benzoylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367535
(E)-2-[(1-benzoylpiperidine-4-carbonyl)amino]hex-4-enoic acid
CID 120692929
2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 3805780
methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 44665944
(2S)-2-[(1-benzoylpiperidine-4-carbonyl)amino]propanoic acid
CID 119238348
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 131922805) is (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C1CCN(C(=O)c2ccc(C)cc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NMRBASNMXLBQHG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-13-3-5-15(6-4-13)18(23)21-10-7-14(8-11-21)17(22)20-16(19(24)25)9-12-26-2/h3-6,14,16H,7-12H2,1-2H3,(H,20,22)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 378.49 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-methylbenzoyl)piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 131922805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).