(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid

C19H28N2O7S — CID 174361392

IUPAC(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O7S/c1-12(2)11-15(16(22)23)21(18(25)28-19(3,4)5)17(24)20-13-7-9-14(10-8-13)29(6,26)27/h7-10,12,15H,11H2,1-6H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKeyPCHKRHARSYWLBN-HNNXBMFYSA-N
MW428.51 g/mol
LogP3.36
Rot. Bonds6

About (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid

(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid (PubChem CID 174361392) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid
PubChem CID174361392
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O7S/c1-12(2)11-15(16(22)23)21(18(25)28-19(3,4)5)17(24)20-13-7-9-14(10-8-13)29(6,26)27/h7-10,12,15H,11H2,1-6H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKeyPCHKRHARSYWLBN-HNNXBMFYSA-N
XLogP3.36
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid
CID 174345458
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate
CID 10597997
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea
CID 19967425
(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid
CID 174345113
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148897
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913063
(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid
CID 174649124
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55695530

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid (CID 174361392) is (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid is CC(C)C[C@@H](C(=O)O)N(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid?
The InChIKey is PCHKRHARSYWLBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-12(2)11-15(16(22)23)21(18(25)28-19(3,4)5)17(24)20-13-7-9-14(10-8-13)29(6,26)27/h7-10,12,15H,11H2,1-6H3,(H,20,24)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid has a molecular weight of 428.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 174361392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).