3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid

C7H11N3O5 — CID 163082840

IUPAC3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid
SMILESNCC(NC(=O)C1OC1C(N)=O)C(=O)O
InChIInChI=1S/C7H11N3O5/c8-1-2(7(13)14)10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyNEROFFUGAIRXGM-UHFFFAOYSA-N
MW217.18 g/mol
LogP-3.23
Rot. Bonds5

About 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid

3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid (PubChem CID 163082840) has the molecular formula C7H11N3O5 and a molecular weight of 217.18 g/mol. Its IUPAC name is 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid
PubChem CID163082840
Molecular FormulaC7H11N3O5
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Name3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid
SMILESNCC(NC(=O)C1OC1C(N)=O)C(=O)O
InChIInChI=1S/C7H11N3O5/c8-1-2(7(13)14)10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyNEROFFUGAIRXGM-UHFFFAOYSA-N
XLogP-3.23
TPSA148.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-3.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic 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

(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
3-amino-2-(prop-1-en-2-ylamino)propanoic acid
CID 135150363
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 167484112
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
3-amino-2-(propoxycarbonylamino)propanoic acid
CID 54022488
(4S)-4-amino-5-[[(1S)-2-amino-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 138674221
3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074704
3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 57284051
methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate
CID 11961652
(2R,3R)-3-[[(2S)-4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678737
(2R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]pentanoic acid
CID 107564932

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid (CID 163082840) is 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid is NCC(NC(=O)C1OC1C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid?
The InChIKey is NEROFFUGAIRXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O5/c8-1-2(7(13)14)10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14).
What are the key properties of 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid?
3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid has a molecular weight of 217.18 g/mol, XLogP of -3.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163082840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).