(2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid

C19H28N2O4 — CID 156688697

IUPAC(2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid
SMILES[2H]N(C(=O)CCc1ccccc1)N(C(=O)CCC)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-4-8-18(23)21(16(19(24)25)13-14(2)3)20-17(22)12-11-15-9-6-5-7-10-15/h5-7,9-10,14,16H,4,8,11-13H2,1-3H3,(H,20,22)(H,24,25)/t16-/m0/s1/i/hD
InChIKeyWRRBYTIBVFABQE-OXNKVLSNSA-N
MW349.45 g/mol
LogP2.78
Rot. Bonds9

About (2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid

(2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid (PubChem CID 156688697) has the molecular formula C19H28N2O4 and a molecular weight of 349.45 g/mol. Its IUPAC name is (2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid
PubChem CID156688697
Molecular FormulaC19H28N2O4
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Name(2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid
SMILES[2H]N(C(=O)CCc1ccccc1)N(C(=O)CCC)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-4-8-18(23)21(16(19(24)25)13-14(2)3)20-17(22)12-11-15-9-6-5-7-10-15/h5-7,9-10,14,16H,4,8,11-13H2,1-3H3,(H,20,22)(H,24,25)/t16-/m0/s1/i/hD
InChIKeyWRRBYTIBVFABQE-OXNKVLSNSA-N
XLogP2.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic 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-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid (CID 156688697) is (2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid is [2H]N(C(=O)CCc1ccccc1)N(C(=O)CCC)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid?
The InChIKey is WRRBYTIBVFABQE-OXNKVLSNSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-8-18(23)21(16(19(24)25)13-14(2)3)20-17(22)12-11-15-9-6-5-7-10-15/h5-7,9-10,14,16H,4,8,11-13H2,1-3H3,(H,20,22)(H,24,25)/t16-/m0/s1/i/hD.
What are the key properties of (2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid?
(2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid has a molecular weight of 349.45 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid is sourced from PubChem (CID 156688697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).