3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid

C7H11NO5 — CID 121390047

IUPAC3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CC(=O)O
InChIInChI=1S/C7H11NO5/c1-4(7(12)13)8(2)5(9)3-6(10)11/h4H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyRGOOWSSCEBLVFI-BYPYZUCNSA-N
MW189.17 g/mol
LogP-0.61
Rot. Bonds4

About 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid

3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid (PubChem CID 121390047) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid
PubChem CID121390047
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CC(=O)O
InChIInChI=1S/C7H11NO5/c1-4(7(12)13)8(2)5(9)3-6(10)11/h4H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyRGOOWSSCEBLVFI-BYPYZUCNSA-N
XLogP-0.61
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-aminobutanoyl(methyl)amino]propanoic acid
CID 62639644
(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid
CID 118568669
2-[[2-(tert-butylamino)acetyl]-methylamino]propanoic acid
CID 79256717
2-[[2-(cyclopentylamino)acetyl]-methylamino]propanoic acid
CID 62637271
2-[(2-cyclopentylacetyl)-methylamino]propanoic acid
CID 62625647
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
2-[but-3-enoyl(methyl)amino]propanoic acid
CID 62679875
2-[(2-cyclohexylacetyl)-methylamino]propanoic acid
CID 62627808
(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid
CID 145294959
2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
(2R)-2-[methyl-[(3R)-3-methylhexanoyl]amino]propanoic acid
CID 97233974

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid (CID 121390047) is 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CC(=O)O.
What is the InChIKey of 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid?
The InChIKey is RGOOWSSCEBLVFI-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11NO5/c1-4(7(12)13)8(2)5(9)3-6(10)11/h4H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-/m0/s1.
What are the key properties of 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid?
3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid has a molecular weight of 189.17 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 121390047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).