2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid

C10H20N2O3 — CID 115181137

IUPAC2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
SMILESCC(C)CCCNC(=O)CC(N)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-7(2)4-3-5-12-9(13)6-8(11)10(14)15/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyPROIXPCOYRUBRE-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.34
Rot. Bonds7

About 2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid

2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid (PubChem CID 115181137) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
PubChem CID115181137
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
SMILESCC(C)CCCNC(=O)CC(N)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-7(2)4-3-5-12-9(13)6-8(11)10(14)15/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyPROIXPCOYRUBRE-UHFFFAOYSA-N
XLogP0.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
CID 167206588
2-amino-4-(4-methylpentylamino)butanoic acid
CID 115241308
N-(4-methylpentyl)propanamide
CID 54140551
(2S)-2-amino-4-methyl-N-(4-methylpentyl)pentanamide
CID 61158361
(2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid
CID 167701005
(2R)-2-amino-3,3-dimethyl-N-(4-methylpentyl)butanamide
CID 103929431
2-amino-21-methyldocosanoic acid
CID 10926747
(2R)-2-amino-4-(methylamino)-4-oxobutanoic acid;hydrochloride
CID 141227673
(2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid
CID 87096185
(2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
CID 131886463
3-methyl-5-(7-methyloctylamino)-5-oxopentanoic acid
CID 62964548
(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid
CID 67284376

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid (CID 115181137) is 2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid is CC(C)CCCNC(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid?
The InChIKey is PROIXPCOYRUBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-7(2)4-3-5-12-9(13)6-8(11)10(14)15/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid?
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid has a molecular weight of 216.28 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid is sourced from PubChem (CID 115181137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).