(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid

C15H22N2O5S — CID 119361436

IUPAC(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1cccc(NS(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C15H22N2O5S/c1-10(2)7-13(15(19)20)16-14(18)9-11-5-4-6-12(8-11)17-23(3,21)22/h4-6,8,10,13,17H,7,9H2,1-3H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyXINVHQFJRFFHNH-ZDUSSCGKSA-N
MW342.42 g/mol
LogP1.22
Rot. Bonds8

About (2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 119361436) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid
PubChem CID119361436
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1cccc(NS(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C15H22N2O5S/c1-10(2)7-13(15(19)20)16-14(18)9-11-5-4-6-12(8-11)17-23(3,21)22/h4-6,8,10,13,17H,7,9H2,1-3H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyXINVHQFJRFFHNH-ZDUSSCGKSA-N
XLogP1.22
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
CID 119348801
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetic acid
CID 119350188
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
(2R)-2-[(3-ethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976235
(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119363039
(2R)-2-amino-N-[[3-(methanesulfonamido)phenyl]methyl]propanamide
CID 119277174
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 55666139
2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid
CID 135340934
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid (CID 119361436) is (2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Cc1cccc(NS(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is XINVHQFJRFFHNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-10(2)7-13(15(19)20)16-14(18)9-11-5-4-6-12(8-11)17-23(3,21)22/h4-6,8,10,13,17H,7,9H2,1-3H3,(H,16,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 342.42 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).