(2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid

C25H41NO3S — CID 139468088

IUPAC(2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCC(C(=O)N[C@@H](CCSC)C(=O)O)C(C)c1ccccc1C
InChIInChI=1S/C25H41NO3S/c1-5-6-7-8-9-10-11-16-22(20(3)21-15-13-12-14-19(21)2)24(27)26-23(25(28)29)17-18-30-4/h12-15,20,22-23H,5-11,16-18H2,1-4H3,(H,26,27)(H,28,29)/t20?,22?,23-/m0/s1
InChIKeyNIEUEUGJKXJIAN-SDVLMSEASA-N
MW435.67 g/mol
LogP6.18
Rot. Bonds16

About (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 139468088) has the molecular formula C25H41NO3S and a molecular weight of 435.67 g/mol. Its IUPAC name is (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID139468088
Molecular FormulaC25H41NO3S
Molecular Weight435.67 g/mol
Exact Mass435.28
IUPAC Name(2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCC(C(=O)N[C@@H](CCSC)C(=O)O)C(C)c1ccccc1C
InChIInChI=1S/C25H41NO3S/c1-5-6-7-8-9-10-11-16-22(20(3)21-15-13-12-14-19(21)2)24(27)26-23(25(28)29)17-18-30-4/h12-15,20,22-23H,5-11,16-18H2,1-4H3,(H,26,27)(H,28,29)/t20?,22?,23-/m0/s1
InChIKeyNIEUEUGJKXJIAN-SDVLMSEASA-N
XLogP6.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.67
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic 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

(2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94521564
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 6914729
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61182358
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 14770780
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid (CID 139468088) is (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid is CCCCCCCCCC(C(=O)N[C@@H](CCSC)C(=O)O)C(C)c1ccccc1C.
What is the InChIKey of (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is NIEUEUGJKXJIAN-SDVLMSEASA-N. The full InChI is InChI=1S/C25H41NO3S/c1-5-6-7-8-9-10-11-16-22(20(3)21-15-13-12-14-19(21)2)24(27)26-23(25(28)29)17-18-30-4/h12-15,20,22-23H,5-11,16-18H2,1-4H3,(H,26,27)(H,28,29)/t20?,22?,23-/m0/s1.
What are the key properties of (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 435.67 g/mol, XLogP of 6.18, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 139468088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).