(2S)-4-methyl-2-(propanoylamino)pentanoic acid

C9H17NO3 — CID 22867758

IUPAC(2S)-4-methyl-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyQIKGGDCADJHDGD-ZETCQYMHSA-N
MW187.24 g/mol
LogP1.01
Rot. Bonds5

About (2S)-4-methyl-2-(propanoylamino)pentanoic acid

(2S)-4-methyl-2-(propanoylamino)pentanoic acid (PubChem CID 22867758) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-4-methyl-2-(propanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(propanoylamino)pentanoic acid
PubChem CID22867758
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S)-4-methyl-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyQIKGGDCADJHDGD-ZETCQYMHSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(propanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(propanoylamino)pentanoic acid (CID 22867758) is (2S)-4-methyl-2-(propanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(propanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(propanoylamino)pentanoic acid is CCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(propanoylamino)pentanoic acid?
The InChIKey is QIKGGDCADJHDGD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(propanoylamino)pentanoic acid?
(2S)-4-methyl-2-(propanoylamino)pentanoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(propanoylamino)pentanoic acid is sourced from PubChem (CID 22867758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).