3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid

C7H12N2O4 — CID 114896888

IUPAC3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(NC(=O)C(C)C(=O)O)C(N)=O
InChIInChI=1S/C7H12N2O4/c1-3(7(12)13)6(11)9-4(2)5(8)10/h3-4H,1-2H3,(H2,8,10)(H,9,11)(H,12,13)
InChIKeyVNIWEQJQEGKEIO-UHFFFAOYSA-N
MW188.18 g/mol
LogP-1.30
Rot. Bonds4

About 3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid

3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114896888) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114896888
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(NC(=O)C(C)C(=O)O)C(N)=O
InChIInChI=1S/C7H12N2O4/c1-3(7(12)13)6(11)9-4(2)5(8)10/h3-4H,1-2H3,(H2,8,10)(H,9,11)(H,12,13)
InChIKeyVNIWEQJQEGKEIO-UHFFFAOYSA-N
XLogP-1.30
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(1-amino-1-oxopropan-2-yl)propanamide
CID 78972368
[(2R)-1-amino-1-oxopropan-2-yl]carbamic acid
CID 66814352
2-[2-(methylamino)propanoylamino]propanamide
CID 62637644
2-amino-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]propanamide
CID 142153826
2-(2-methoxypropanoylamino)propanamide
CID 115588153
3-amino-2-methyl-3-oxopropanoic acid;methylphosphane
CID 174806493
3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
CID 21447998
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069
2-amino-N-(1-amino-1-oxopropan-2-yl)butanamide
CID 43649626
N-(1-amino-1-oxopropan-2-yl)-2-methyl-3-sulfanylpropanamide
CID 176992458
2-amino-N-(1-amino-1-oxopropan-2-yl)-3,3-dimethylbutanamide
CID 76893601
(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 61203178

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid (CID 114896888) is 3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid is CC(NC(=O)C(C)C(=O)O)C(N)=O.
What is the InChIKey of 3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is VNIWEQJQEGKEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-3(7(12)13)6(11)9-4(2)5(8)10/h3-4H,1-2H3,(H2,8,10)(H,9,11)(H,12,13).
What are the key properties of 3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid?
3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 188.18 g/mol, XLogP of -1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114896888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).