(2S)-2-(carbamoylamino)-4-methylpentanoic acid

C7H14N2O3 — CID 832265

IUPAC(2S)-2-(carbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(N)=O)C(=O)O
InChIInChI=1S/C7H14N2O3/c1-4(2)3-5(6(10)11)9-7(8)12/h4-5H,3H2,1-2H3,(H,10,11)(H3,8,9,12)/t5-/m0/s1
InChIKeyJUIBQJHHPDRAGP-YFKPBYRVSA-N
MW174.20 g/mol
LogP0.15
Rot. Bonds4

About (2S)-2-(carbamoylamino)-4-methylpentanoic acid

(2S)-2-(carbamoylamino)-4-methylpentanoic acid (PubChem CID 832265) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-4-methylpentanoic acid
PubChem CID832265
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name(2S)-2-(carbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(N)=O)C(=O)O
InChIInChI=1S/C7H14N2O3/c1-4(2)3-5(6(10)11)9-7(8)12/h4-5H,3H2,1-2H3,(H,10,11)(H3,8,9,12)/t5-/m0/s1
InChIKeyJUIBQJHHPDRAGP-YFKPBYRVSA-N
XLogP0.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(carbamoylamino)-4-methylpentanoic acid (CID 832265) is (2S)-2-(carbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(carbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(carbamoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-(carbamoylamino)-4-methylpentanoic acid?
The InChIKey is JUIBQJHHPDRAGP-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-4(2)3-5(6(10)11)9-7(8)12/h4-5H,3H2,1-2H3,(H,10,11)(H3,8,9,12)/t5-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-4-methylpentanoic acid?
(2S)-2-(carbamoylamino)-4-methylpentanoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 832265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).