4-(3-methylbutylamino)-4-oxobutanoic acid

C9H17NO3 — CID 4042249

IUPAC4-(3-methylbutylamino)-4-oxobutanoic acid
SMILESCC(C)CCNC(=O)CCC(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)5-6-10-8(11)3-4-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyVBFPOSUAMHHPHD-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.01
Rot. Bonds6

About 4-(3-methylbutylamino)-4-oxobutanoic acid

4-(3-methylbutylamino)-4-oxobutanoic acid (PubChem CID 4042249) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(3-methylbutylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methylbutylamino)-4-oxobutanoic acid
PubChem CID4042249
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-(3-methylbutylamino)-4-oxobutanoic acid
SMILESCC(C)CCNC(=O)CCC(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)5-6-10-8(11)3-4-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyVBFPOSUAMHHPHD-UHFFFAOYSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

4-Acetamidobutyric acid
CID 18189
Pivagabine
CID 68888
Tenacibactin B
CID 16216155
4,4'-(Ethylenediimino)bis(4-oxobutyric) acid
CID 90288
3-(propylcarbamoyl)propanoic Acid
CID 4034758
4-(Isopropylamino)-4-oxobutanoic acid
CID 245007
(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid
CID 40532589
Butanoic acid, 4-(nonylamino)-4-oxo-
CID 454082
3-(3-Methylbutanamido)propanoic acid
CID 16228462
4-(Cyclopropylformamido)butanoic acid
CID 16777251
(3R,4S)-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 46201148
N1-succinylspermidine
CID 85652585

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-methylbutylamino)-4-oxobutanoic acid (CID 4042249) is 4-(3-methylbutylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methylbutylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methylbutylamino)-4-oxobutanoic acid is CC(C)CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-(3-methylbutylamino)-4-oxobutanoic acid?
The InChIKey is VBFPOSUAMHHPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)5-6-10-8(11)3-4-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 4-(3-methylbutylamino)-4-oxobutanoic acid?
4-(3-methylbutylamino)-4-oxobutanoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylamino)-4-oxobutanoic acid is sourced from PubChem (CID 4042249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).