(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid

C20H29N3O7S — CID 11963708

IUPAC(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)[C@H](C)O)CC2)cc1
InChIInChI=1S/C20H29N3O7S/c1-12-4-6-16(7-5-12)31(29,30)22-13(2)19(26)23-10-8-15(9-11-23)18(25)21-17(14(3)24)20(27)28/h4-7,13-15,17,22,24H,8-11H2,1-3H3,(H,21,25)(H,27,28)/t13-,14-,17-/m0/s1
InChIKeyPHKVOPYAEPEKNR-ZQIUZPCESA-N
MW455.53 g/mol
LogP-0.15
Rot. Bonds8

About (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid

(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 11963708) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid
PubChem CID11963708
Molecular FormulaC20H29N3O7S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)[C@H](C)O)CC2)cc1
InChIInChI=1S/C20H29N3O7S/c1-12-4-6-16(7-5-12)31(29,30)22-13(2)19(26)23-10-8-15(9-11-23)18(25)21-17(14(3)24)20(27)28/h4-7,13-15,17,22,24H,8-11H2,1-3H3,(H,21,25)(H,27,28)/t13-,14-,17-/m0/s1
InChIKeyPHKVOPYAEPEKNR-ZQIUZPCESA-N
XLogP-0.15
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 40872640
(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 40872638
(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 664628
methyl 4-methyl-2-[[1-[2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]pentanoate
CID 3528929
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3399640
methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 44665944
N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide
CID 75064004
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 51089554
1-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119354774
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid
CID 3796792

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid (CID 11963708) is (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)[C@H](C)O)CC2)cc1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is PHKVOPYAEPEKNR-ZQIUZPCESA-N. The full InChI is InChI=1S/C20H29N3O7S/c1-12-4-6-16(7-5-12)31(29,30)22-13(2)19(26)23-10-8-15(9-11-23)18(25)21-17(14(3)24)20(27)28/h4-7,13-15,17,22,24H,8-11H2,1-3H3,(H,21,25)(H,27,28)/t13-,14-,17-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid?
(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 455.53 g/mol, XLogP of -0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 11963708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).