2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid

C16H21N3O5 — CID 71417227

IUPAC2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)NC(=O)c1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C16H21N3O5/c1-10(2)8-12(15(23)17-9-13(20)21)18-16(24)19-14(22)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,23)(H,20,21)(H2,18,19,22,24)/t12-/m0/s1
InChIKeyNXCGDHLQSJUENA-LBPRGKRZSA-N
MW335.36 g/mol
LogP0.74
Rot. Bonds7

About 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid (PubChem CID 71417227) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid
PubChem CID71417227
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)NC(=O)c1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C16H21N3O5/c1-10(2)8-12(15(23)17-9-13(20)21)18-16(24)19-14(22)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,23)(H,20,21)(H2,18,19,22,24)/t12-/m0/s1
InChIKeyNXCGDHLQSJUENA-LBPRGKRZSA-N
XLogP0.74
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic 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 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid (CID 71417227) is 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)NC(=O)c1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid?
The InChIKey is NXCGDHLQSJUENA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-10(2)8-12(15(23)17-9-13(20)21)18-16(24)19-14(22)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,23)(H,20,21)(H2,18,19,22,24)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid?
2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid has a molecular weight of 335.36 g/mol, XLogP of 0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 71417227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).