(2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid

C17H25NO3S — CID 40803024

IUPAC(2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid
SMILESCCCC(Sc1ccccc1NC(=O)[C@H](C)CCC)C(=O)O
InChIInChI=1S/C17H25NO3S/c1-4-8-12(3)16(19)18-13-10-6-7-11-14(13)22-15(9-5-2)17(20)21/h6-7,10-12,15H,4-5,8-9H2,1-3H3,(H,18,19)(H,20,21)/t12-,15?/m1/s1
InChIKeySJRJJGPRDPECAE-KEKZHRQWSA-N
MW323.46 g/mol
LogP4.41
Rot. Bonds9

About (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid

(2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid (PubChem CID 40803024) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid
PubChem CID40803024
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid
SMILESCCCC(Sc1ccccc1NC(=O)[C@H](C)CCC)C(=O)O
InChIInChI=1S/C17H25NO3S/c1-4-8-12(3)16(19)18-13-10-6-7-11-14(13)22-15(9-5-2)17(20)21/h6-7,10-12,15H,4-5,8-9H2,1-3H3,(H,18,19)(H,20,21)/t12-,15?/m1/s1
InChIKeySJRJJGPRDPECAE-KEKZHRQWSA-N
XLogP4.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid
CID 40803022
N-[2-(bromomethyl)phenyl]-2-methylpentanamide
CID 114309617
2-methyl-N-phenylpentanamide
CID 4627801
2-methyl-N-naphthalen-1-ylpentanamide
CID 112762783
N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide
CID 57116569
2-(1-carboxybutylsulfanyl)benzoic acid
CID 71364453
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
2-[2-(2-methylpentanoylamino)phenoxy]acetic acid
CID 63745685
1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
CID 47032909
2-amino-N-(2-phenylsulfanylphenyl)pentanamide
CID 61253814
2-methyl-N-[5-(methylcarbamoylamino)naphthalen-1-yl]pentanamide
CID 145301139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid?
The IUPAC name of (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid (CID 40803024) is (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid is CCCC(Sc1ccccc1NC(=O)[C@H](C)CCC)C(=O)O.
What is the InChIKey of (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid?
The InChIKey is SJRJJGPRDPECAE-KEKZHRQWSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-4-8-12(3)16(19)18-13-10-6-7-11-14(13)22-15(9-5-2)17(20)21/h6-7,10-12,15H,4-5,8-9H2,1-3H3,(H,18,19)(H,20,21)/t12-,15?/m1/s1.
What are the key properties of (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid?
(2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid has a molecular weight of 323.46 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid is sourced from PubChem (CID 40803024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).