(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid

C13H19NO5S — CID 3236228

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C13H19NO5S/c1-9(2)8-12(13(15)16)14-20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyVBVOTZYKYYEEMQ-LBPRGKRZSA-N
MW301.36 g/mol
LogP1.47
Rot. Bonds7

About (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 3236228) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID3236228
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C13H19NO5S/c1-9(2)8-12(13(15)16)14-20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyVBVOTZYKYYEEMQ-LBPRGKRZSA-N
XLogP1.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[(4-Methoxyphenyl)sulfonyl]amino}propanoic acid
CID 362748
(2R)-N-Hydroxy-2-[[(4-methoxyphenyl)sulfonyl]amino]-3-methylbutanamide
CID 6539651
Hydroxamate 21
CID 6916013
Hydroxamate 27
CID 10591505
trans-4-({[(4-Methoxyphenyl)sulfonyl]amino}methyl)cyclohexanecarboxylic acid
CID 705735
N-(4-Methoxybenzene-1-sulfonyl)phenylalanine
CID 2765062
2-(4-Methoxybenzenesulfonamido)acetic acid
CID 705710
N-[(4-methoxyphenyl)sulfonyl]norvaline
CID 3745781
L-Valine, N-[(4-methoxyphenyl)sulfonyl]-
CID 1133587
1-(4-Methoxy-benzenesulfonyl)-piperidine-2-carboxylic acid
CID 2770162
(R)-3-Methyl-2-(4-phenoxy-benzenesulfonylamino)-butyric acid
CID 10760229
methyl N-[(4-methoxyphenyl)sulfonyl]glycinate
CID 743488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid (CID 3236228) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid is COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is VBVOTZYKYYEEMQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(2)8-12(13(15)16)14-20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 3236228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).