2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid

C16H24N2O6S — CID 119358741

IUPAC2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)N(C)C(C)C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H24N2O6S/c1-10(2)14(15(19)18(4)11(3)16(20)21)17-25(22,23)13-8-6-12(24-5)7-9-13/h6-11,14,17H,1-5H3,(H,20,21)/t11?,14-/m0/s1
InChIKeyHWUQEDXOJWHVIK-IAXJKZSUSA-N
MW372.44 g/mol
LogP0.93
Rot. Bonds8

About 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid

2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid (PubChem CID 119358741) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid
PubChem CID119358741
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)N(C)C(C)C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H24N2O6S/c1-10(2)14(15(19)18(4)11(3)16(20)21)17-25(22,23)13-8-6-12(24-5)7-9-13/h6-11,14,17H,1-5H3,(H,20,21)/t11?,14-/m0/s1
InChIKeyHWUQEDXOJWHVIK-IAXJKZSUSA-N
XLogP0.93
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
N'-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanimidamide
CID 77038573
(2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 2104038
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
N-(2,4-dimethylpentan-3-yl)-4-methoxybenzenesulfonamide
CID 848381
(2S)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 55941312
(2R,3S)-N,3-dihydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanamide
CID 50907085
2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid
CID 119208731
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 34247715

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid (CID 119358741) is 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid is COc1ccc(S(=O)(=O)N[C@H](C(=O)N(C)C(C)C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid?
The InChIKey is HWUQEDXOJWHVIK-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-10(2)14(15(19)18(4)11(3)16(20)21)17-25(22,23)13-8-6-12(24-5)7-9-13/h6-11,14,17H,1-5H3,(H,20,21)/t11?,14-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid?
2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid has a molecular weight of 372.44 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119358741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).