(3S)-2-imino-3-methylpentanoic acid

C6H11NO2 — CID 154980471

IUPAC(3S)-2-imino-3-methylpentanoic acid
SMILES[H]/N=C(\C(=O)O)[C@@H](C)CC
InChIInChI=1S/C6H11NO2/c1-3-4(2)5(7)6(8)9/h4,7H,3H2,1-2H3,(H,8,9)/b7-5-/t4-/m0/s1
InChIKeyRTXVEXHGHKPAFN-CFISNRRBSA-N
MW129.16 g/mol
LogP1.14
Rot. Bonds3

About (3S)-2-imino-3-methylpentanoic acid

(3S)-2-imino-3-methylpentanoic acid (PubChem CID 154980471) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (3S)-2-imino-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-2-imino-3-methylpentanoic acid
PubChem CID154980471
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(3S)-2-imino-3-methylpentanoic acid
SMILES[H]/N=C(\C(=O)O)[C@@H](C)CC
InChIInChI=1S/C6H11NO2/c1-3-4(2)5(7)6(8)9/h4,7H,3H2,1-2H3,(H,8,9)/b7-5-/t4-/m0/s1
InChIKeyRTXVEXHGHKPAFN-CFISNRRBSA-N
XLogP1.14
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-imino-3-methylpentanoic acid?
The IUPAC name of (3S)-2-imino-3-methylpentanoic acid (CID 154980471) is (3S)-2-imino-3-methylpentanoic acid.
What is the SMILES notation for (3S)-2-imino-3-methylpentanoic acid?
The canonical SMILES for (3S)-2-imino-3-methylpentanoic acid is [H]/N=C(\C(=O)O)[C@@H](C)CC.
What is the InChIKey of (3S)-2-imino-3-methylpentanoic acid?
The InChIKey is RTXVEXHGHKPAFN-CFISNRRBSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-4(2)5(7)6(8)9/h4,7H,3H2,1-2H3,(H,8,9)/b7-5-/t4-/m0/s1.
What are the key properties of (3S)-2-imino-3-methylpentanoic acid?
(3S)-2-imino-3-methylpentanoic acid has a molecular weight of 129.16 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-imino-3-methylpentanoic acid is sourced from PubChem (CID 154980471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).