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

C9H18N2O3 — CID 115558661

IUPAC3-(3-aminopropanoylamino)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)CCN
InChIInChI=1S/C9H18N2O3/c1-6(2)7(5-9(13)14)11-8(12)3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeySFFIHEYHELVIBA-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.05
Rot. Bonds6

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

3-(3-aminopropanoylamino)-4-methylpentanoic acid (PubChem CID 115558661) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(3-aminopropanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(3-aminopropanoylamino)-4-methylpentanoic acid
PubChem CID115558661
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name3-(3-aminopropanoylamino)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)CCN
InChIInChI=1S/C9H18N2O3/c1-6(2)7(5-9(13)14)11-8(12)3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeySFFIHEYHELVIBA-UHFFFAOYSA-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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Related Compounds

3-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82687956
3-amino-N-(2-methylpentan-3-yl)propanamide
CID 61472687
3-acetamido-4-methylpentanoic acid
CID 22460001
(3S)-4-methyl-3-(methylamino)pentanoic acid
CID 90425684
3-amino-N-butan-2-ylpropanamide
CID 16784988
3-amino-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 93083457
ethyl (3R)-3-(butanoylamino)-4-methylpentanoate
CID 102302423
7-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]heptanamide
CID 79250170
(3R)-4-methyl-3-(methylamino)pentanoic acid;hydrochloride
CID 87833179
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
6-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4,4-dimethylhexanamide
CID 79250281
3-amino-N-(1-phenylethyl)propanamide
CID 16784228

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropanoylamino)-4-methylpentanoic acid?
The IUPAC name of 3-(3-aminopropanoylamino)-4-methylpentanoic acid (CID 115558661) is 3-(3-aminopropanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 3-(3-aminopropanoylamino)-4-methylpentanoic acid?
The canonical SMILES for 3-(3-aminopropanoylamino)-4-methylpentanoic acid is CC(C)C(CC(=O)O)NC(=O)CCN.
What is the InChIKey of 3-(3-aminopropanoylamino)-4-methylpentanoic acid?
The InChIKey is SFFIHEYHELVIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-6(2)7(5-9(13)14)11-8(12)3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-(3-aminopropanoylamino)-4-methylpentanoic acid?
3-(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 3-(3-aminopropanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 115558661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).