(2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C14H28N2O3S — CID 40511905

IUPAC(2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCCC[C@@H](CC)CNC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C14H28N2O3S/c1-4-6-7-11(5-2)10-15-14(19)16-12(13(17)18)8-9-20-3/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-,12+/m1/s1
InChIKeyKXHMAMLBPIWOAY-NEPJUHHUSA-N
MW304.46 g/mol
LogP2.71
Rot. Bonds11

About (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 40511905) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID40511905
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name(2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCCC[C@@H](CC)CNC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C14H28N2O3S/c1-4-6-7-11(5-2)10-15-14(19)16-12(13(17)18)8-9-20-3/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-,12+/m1/s1
InChIKeyKXHMAMLBPIWOAY-NEPJUHHUSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 40511905) is (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CCCC[C@@H](CC)CNC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is KXHMAMLBPIWOAY-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-4-6-7-11(5-2)10-15-14(19)16-12(13(17)18)8-9-20-3/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 304.46 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 40511905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).