(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid

C15H22N2O6S — CID 53389398

IUPAC(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid
SMILESCc1ccc(S(=O)(=O)NC(N[C@H](CC(C)C)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H22N2O6S/c1-9(2)8-12(14(18)19)16-13(15(20)21)17-24(22,23)11-6-4-10(3)5-7-11/h4-7,9,12-13,16-17H,8H2,1-3H3,(H,18,19)(H,20,21)/t12-,13?/m1/s1
InChIKeySNRRPXBCOORGJD-PZORYLMUSA-N
MW358.42 g/mol
LogP0.77
Rot. Bonds9

About (2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid

(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid (PubChem CID 53389398) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is (2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid
PubChem CID53389398
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid
SMILESCc1ccc(S(=O)(=O)NC(N[C@H](CC(C)C)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H22N2O6S/c1-9(2)8-12(14(18)19)16-13(15(20)21)17-24(22,23)11-6-4-10(3)5-7-11/h4-7,9,12-13,16-17H,8H2,1-3H3,(H,18,19)(H,20,21)/t12-,13?/m1/s1
InChIKeySNRRPXBCOORGJD-PZORYLMUSA-N
XLogP0.77
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
N-(2,6-dimethylhept-1-en-4-yl)-4-methylbenzenesulfonamide
CID 57149498
(2R)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122069284
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid (CID 53389398) is (2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid is Cc1ccc(S(=O)(=O)NC(N[C@H](CC(C)C)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid?
The InChIKey is SNRRPXBCOORGJD-PZORYLMUSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-9(2)8-12(14(18)19)16-13(15(20)21)17-24(22,23)11-6-4-10(3)5-7-11/h4-7,9,12-13,16-17H,8H2,1-3H3,(H,18,19)(H,20,21)/t12-,13?/m1/s1.
What are the key properties of (2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid?
(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid has a molecular weight of 358.42 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 53389398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).