2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid

C13H17N3O3 — CID 172817337

IUPAC2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid
SMILESCC=CN(CC(=O)O)NC(=O)NCc1ccccc1
InChIInChI=1S/C13H17N3O3/c1-2-8-16(10-12(17)18)15-13(19)14-9-11-6-4-3-5-7-11/h2-8H,9-10H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeySZGABNOTUHGKNN-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.32
Rot. Bonds6

About 2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid

2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid (PubChem CID 172817337) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid
PubChem CID172817337
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid
SMILESCC=CN(CC(=O)O)NC(=O)NCc1ccccc1
InChIInChI=1S/C13H17N3O3/c1-2-8-16(10-12(17)18)15-13(19)14-9-11-6-4-3-5-7-11/h2-8H,9-10H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeySZGABNOTUHGKNN-UHFFFAOYSA-N
XLogP1.32
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-methylurea;ethane
CID 90763782
2-[benzylcarbamoyl(methylamino)amino]acetic acid
CID 68944588
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CID 131211782
3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 119912328
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
N-benzyl-4-methylpent-2-en-3-amine
CID 118670841
benzylcarbamic acid;N,N-dimethylformamide
CID 175901151
1-benzyl-3-(2-methoxyethoxy)urea
CID 110642709
6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266
N-(benzylcarbamoyl)carbamoyl chloride
CID 10443184
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid?
The IUPAC name of 2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid (CID 172817337) is 2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid.
What is the SMILES notation for 2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid?
The canonical SMILES for 2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid is CC=CN(CC(=O)O)NC(=O)NCc1ccccc1.
What is the InChIKey of 2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid?
The InChIKey is SZGABNOTUHGKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-8-16(10-12(17)18)15-13(19)14-9-11-6-4-3-5-7-11/h2-8H,9-10H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid?
2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid has a molecular weight of 263.30 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid is sourced from PubChem (CID 172817337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).