(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid

C24H37N3O6S — CID 664628

IUPAC(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O
InChIInChI=1S/C24H37N3O6S/c1-6-17(5)21(24(30)31)25-22(28)18-11-13-27(14-12-18)23(29)20(15(2)3)26-34(32,33)19-9-7-16(4)8-10-19/h7-10,15,17-18,20-21,26H,6,11-14H2,1-5H3,(H,25,28)(H,30,31)/t17-,20+,21+/m1/s1
InChIKeyQFZFWAIJDQHBNY-QMMLZNLJSA-N
MW495.64 g/mol
LogP2.15
Rot. Bonds10

About (2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid

(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid (PubChem CID 664628) has the molecular formula C24H37N3O6S and a molecular weight of 495.64 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
PubChem CID664628
Molecular FormulaC24H37N3O6S
Molecular Weight495.64 g/mol
Exact Mass495.24
IUPAC Name(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O
InChIInChI=1S/C24H37N3O6S/c1-6-17(5)21(24(30)31)25-22(28)18-11-13-27(14-12-18)23(29)20(15(2)3)26-34(32,33)19-9-7-16(4)8-10-19/h7-10,15,17-18,20-21,26H,6,11-14H2,1-5H3,(H,25,28)(H,30,31)/t17-,20+,21+/m1/s1
InChIKeyQFZFWAIJDQHBNY-QMMLZNLJSA-N
XLogP2.15
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 40872638
(2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 40872640
N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide
CID 75064004
(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 11963708
1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 40872404
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
(2,5-dioxopyrrolidin-1-yl) 1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxylate
CID 4206454
4-methyl-N-[(2S,3S)-3-methyl-1-[16-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600522
3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 3475298
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3399640

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid (CID 664628) is (2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid is CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O.
What is the InChIKey of (2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is QFZFWAIJDQHBNY-QMMLZNLJSA-N. The full InChI is InChI=1S/C24H37N3O6S/c1-6-17(5)21(24(30)31)25-22(28)18-11-13-27(14-12-18)23(29)20(15(2)3)26-34(32,33)19-9-7-16(4)8-10-19/h7-10,15,17-18,20-21,26H,6,11-14H2,1-5H3,(H,25,28)(H,30,31)/t17-,20+,21+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid?
(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 495.64 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 664628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).