2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid

C12H21N3O4 — CID 113407994

IUPAC2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NC(C)C(=O)NC(C)C
InChIInChI=1S/C12H21N3O4/c1-5-6-15(7-10(16)17)12(19)14-9(4)11(18)13-8(2)3/h5,8-9H,1,6-7H2,2-4H3,(H,13,18)(H,14,19)(H,16,17)
InChIKeyXDDREGNCVVRNRF-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.18
Rot. Bonds7

About 2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid

2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 113407994) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid
PubChem CID113407994
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NC(C)C(=O)NC(C)C
InChIInChI=1S/C12H21N3O4/c1-5-6-15(7-10(16)17)12(19)14-9(4)11(18)13-8(2)3/h5,8-9H,1,6-7H2,2-4H3,(H,13,18)(H,14,19)(H,16,17)
InChIKeyXDDREGNCVVRNRF-UHFFFAOYSA-N
XLogP0.18
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276797
2-[pentan-3-ylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276869
2-[dicyclopropylmethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276507
1-(2-hydroxyethyl)-3-propan-2-yl-1-prop-2-enylurea
CID 115633504
2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79286173
2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 115408164
2-[prop-2-enyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]acetic acid
CID 79285898
2-[acetyl(prop-2-enyl)amino]-N-propan-2-ylacetamide
CID 113158494
2-[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79275518
N-propan-2-yl-2-(prop-2-enylamino)propanamide
CID 43084813
2-[(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79275995
2-[piperidin-1-ylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 83019737

Frequently Asked Questions

What is the IUPAC name of 2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid (CID 113407994) is 2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)NC(C)C(=O)NC(C)C.
What is the InChIKey of 2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is XDDREGNCVVRNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-5-6-15(7-10(16)17)12(19)14-9(4)11(18)13-8(2)3/h5,8-9H,1,6-7H2,2-4H3,(H,13,18)(H,14,19)(H,16,17).
What are the key properties of 2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid?
2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 271.32 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 113407994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).