3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid

C9H18N2O3 — CID 62900252

IUPAC3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid
SMILESCCC(C(N)=O)N(CC)CCC(=O)O
InChIInChI=1S/C9H18N2O3/c1-3-7(9(10)14)11(4-2)6-5-8(12)13/h7H,3-6H2,1-2H3,(H2,10,14)(H,12,13)
InChIKeyOFEQKTWHQVSYEK-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.05
Rot. Bonds7

About 3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid

3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid (PubChem CID 62900252) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid
PubChem CID62900252
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid
SMILESCCC(C(N)=O)N(CC)CCC(=O)O
InChIInChI=1S/C9H18N2O3/c1-3-7(9(10)14)11(4-2)6-5-8(12)13/h7H,3-6H2,1-2H3,(H2,10,14)(H,12,13)
InChIKeyOFEQKTWHQVSYEK-UHFFFAOYSA-N
XLogP0.05
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(2-hydroxyethyl)amino]butanamide
CID 62900659
3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329294
2-[2-carboxyethyl(ethyl)amino]-3-methylpentanoic acid
CID 82328693
2-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 60981042
3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010078
2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid
CID 82330401
methyl (2R)-2-(diethylamino)butanoate
CID 30030921
2-[2-carboxyethyl(propan-2-yl)amino]butanoic acid
CID 82328618
2-[methyl(propyl)amino]butanamide
CID 62900463
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
2-[(1-amino-1-oxobutan-2-yl)-tert-butylamino]acetic acid
CID 79268327
3-[1-hydroxybutan-2-yl(propyl)amino]propanoic acid
CID 82328088

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid (CID 62900252) is 3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid is CCC(C(N)=O)N(CC)CCC(=O)O.
What is the InChIKey of 3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid?
The InChIKey is OFEQKTWHQVSYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-3-7(9(10)14)11(4-2)6-5-8(12)13/h7H,3-6H2,1-2H3,(H2,10,14)(H,12,13).
What are the key properties of 3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid?
3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid is sourced from PubChem (CID 62900252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).