3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid

C9H18N2O3 — CID 62853683

IUPAC3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)C(N)=O
InChIInChI=1S/C9H18N2O3/c1-4-11(7(3)8(10)12)5-6(2)9(13)14/h6-7H,4-5H2,1-3H3,(H2,10,12)(H,13,14)
InChIKeyVHSXXERSFLGGBE-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.10
Rot. Bonds6

About 3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid

3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid (PubChem CID 62853683) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid
PubChem CID62853683
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)C(N)=O
InChIInChI=1S/C9H18N2O3/c1-4-11(7(3)8(10)12)5-6(2)9(13)14/h6-7H,4-5H2,1-3H3,(H2,10,12)(H,13,14)
InChIKeyVHSXXERSFLGGBE-UHFFFAOYSA-N
XLogP-0.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
CID 62851345
3-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
CID 62853862
3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid
CID 62853681
3-[ethyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid
CID 62851344
3-[ethyl-(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-2-methylpropanoic acid
CID 62853315
(2S)-2-(diethylamino)propanoic acid
CID 18664197
ethane;2-[ethyl(methyl)amino]propanamide
CID 176567778
2-(dipropylamino)propanamide
CID 18474126
3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65060726
3-[ethyl(1-phenylpropan-2-yl)amino]-2-methylpropanoic acid
CID 65060873
3-[ethyl-(2-methyl-1-phenylpropyl)amino]-2-methylpropanoic acid
CID 65061408
3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329356

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid (CID 62853683) is 3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(C)C(N)=O.
What is the InChIKey of 3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is VHSXXERSFLGGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-4-11(7(3)8(10)12)5-6(2)9(13)14/h6-7H,4-5H2,1-3H3,(H2,10,12)(H,13,14).
What are the key properties of 3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid?
3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62853683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).