(2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid

C9H16N2O4 — CID 71400157

IUPAC(2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC=O)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-6(2)3-7(9(14)15)11-8(13)4-10-5-12/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyUNRPIJSANWIPEI-ZETCQYMHSA-N
MW216.24 g/mol
LogP-0.65
Rot. Bonds7

About (2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid

(2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid (PubChem CID 71400157) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid
PubChem CID71400157
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC=O)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-6(2)3-7(9(14)15)11-8(13)4-10-5-12/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyUNRPIJSANWIPEI-ZETCQYMHSA-N
XLogP-0.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid (CID 71400157) is (2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid?
The InChIKey is UNRPIJSANWIPEI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-6(2)3-7(9(14)15)11-8(13)4-10-5-12/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-formamidoacetyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 71400157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).