3-(3-carboxypropanoylamino)-2-methylbutanoic acid

C9H15NO5 — CID 89448737

IUPAC3-(3-carboxypropanoylamino)-2-methylbutanoic acid
SMILESCC(NC(=O)CCC(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H15NO5/c1-5(9(14)15)6(2)10-7(11)3-4-8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBJWSZXKVCHTCKM-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.08
Rot. Bonds6

About 3-(3-carboxypropanoylamino)-2-methylbutanoic acid

3-(3-carboxypropanoylamino)-2-methylbutanoic acid (PubChem CID 89448737) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(3-carboxypropanoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-carboxypropanoylamino)-2-methylbutanoic acid
PubChem CID89448737
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name3-(3-carboxypropanoylamino)-2-methylbutanoic acid
SMILESCC(NC(=O)CCC(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H15NO5/c1-5(9(14)15)6(2)10-7(11)3-4-8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBJWSZXKVCHTCKM-UHFFFAOYSA-N
XLogP0.08
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-acetamido-2-methylbutanoic acid
CID 87205249
4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid
CID 154111252
4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutanoic acid
CID 107214433
3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid
CID 113416432
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
CID 113415870
2,4-dimethyl-3-(pentanoylamino)pentanoic acid
CID 87726782
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
CID 134130455
2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 113415884
4-[[(1R)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81390074

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropanoylamino)-2-methylbutanoic acid?
The IUPAC name of 3-(3-carboxypropanoylamino)-2-methylbutanoic acid (CID 89448737) is 3-(3-carboxypropanoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3-carboxypropanoylamino)-2-methylbutanoic acid?
The canonical SMILES for 3-(3-carboxypropanoylamino)-2-methylbutanoic acid is CC(NC(=O)CCC(=O)O)C(C)C(=O)O.
What is the InChIKey of 3-(3-carboxypropanoylamino)-2-methylbutanoic acid?
The InChIKey is BJWSZXKVCHTCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-5(9(14)15)6(2)10-7(11)3-4-8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 3-(3-carboxypropanoylamino)-2-methylbutanoic acid?
3-(3-carboxypropanoylamino)-2-methylbutanoic acid has a molecular weight of 217.22 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropanoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 89448737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).