2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid

C12H23NO3 — CID 106021991

IUPAC2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
SMILESCCCCC(CCC)NC(=O)C(C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-6-8-10(7-5-2)13-11(14)9(3)12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyHYTNBKGIFGVOSE-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds8

About 2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid

2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid (PubChem CID 106021991) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
PubChem CID106021991
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
SMILESCCCCC(CCC)NC(=O)C(C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-6-8-10(7-5-2)13-11(14)9(3)12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyHYTNBKGIFGVOSE-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-hydroxyimino-2-methyl-N-octan-4-ylpropanamide
CID 106021394
(2S)-2-amino-N-octan-4-ylpropanamide;hydrochloride
CID 119342416
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid
CID 106021463
(2R)-2-amino-N-octan-4-ylbutanamide
CID 104878219
5-amino-2-methyl-N-octan-4-ylpentanamide
CID 106025739
3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
CID 113364264
N-octan-4-ylpentanamide
CID 91803774
2-amino-N-octan-4-ylbutanediamide
CID 113288677
3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637
4-chloro-N-octan-4-ylbutanamide
CID 106019308
2-[ethyl(octan-4-ylcarbamoyl)amino]acetic acid
CID 113364267

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid (CID 106021991) is 2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid is CCCCC(CCC)NC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid?
The InChIKey is HYTNBKGIFGVOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-6-8-10(7-5-2)13-11(14)9(3)12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid?
2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid is sourced from PubChem (CID 106021991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).