(2S)-2-(carbamoylamino)-4-methylpentanoate

C7H13N2O3- — CID 6948561

IUPAC(2S)-2-(carbamoylamino)-4-methylpentanoate
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)/p-1/t5-/m0/s1
InChIKeyJUIBQJHHPDRAGP-YFKPBYRVSA-M
MW173.19 g/mol
LogP-1.18
Rot. Bonds4

About (2S)-2-(carbamoylamino)-4-methylpentanoate

(2S)-2-(carbamoylamino)-4-methylpentanoate (PubChem CID 6948561) has the molecular formula C7H13N2O3- and a molecular weight of 173.19 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-4-methylpentanoate
PubChem CID6948561
Molecular FormulaC7H13N2O3-
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name(2S)-2-(carbamoylamino)-4-methylpentanoate
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)/p-1/t5-/m0/s1
InChIKeyJUIBQJHHPDRAGP-YFKPBYRVSA-M
XLogP-1.18
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-4-methylpentanoate?
The IUPAC name of (2S)-2-(carbamoylamino)-4-methylpentanoate (CID 6948561) is (2S)-2-(carbamoylamino)-4-methylpentanoate.
What is the SMILES notation for (2S)-2-(carbamoylamino)-4-methylpentanoate?
The canonical SMILES for (2S)-2-(carbamoylamino)-4-methylpentanoate is CC(C)C[C@H](NC(N)=O)C(=O)[O-].
What is the InChIKey of (2S)-2-(carbamoylamino)-4-methylpentanoate?
The InChIKey is JUIBQJHHPDRAGP-YFKPBYRVSA-M. 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)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-4-methylpentanoate?
(2S)-2-(carbamoylamino)-4-methylpentanoate has a molecular weight of 173.19 g/mol, XLogP of -1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-4-methylpentanoate is sourced from PubChem (CID 6948561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).