(2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid

C9H18N2O3 — CID 7004893

IUPAC(2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCN)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-6(2)5-7(9(13)14)11-8(12)3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyYVFFCSSMTOXAQS-ZETCQYMHSA-N
MW202.25 g/mol
LogP-0.05
Rot. Bonds6

About (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid

(2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid (PubChem CID 7004893) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid
PubChem CID7004893
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCN)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-6(2)5-7(9(13)14)11-8(12)3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyYVFFCSSMTOXAQS-ZETCQYMHSA-N
XLogP-0.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid (CID 7004893) is (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCN)C(=O)O.
What is the InChIKey of (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid?
The InChIKey is YVFFCSSMTOXAQS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-6(2)5-7(9(13)14)11-8(12)3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid?
(2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 7004893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).