4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid

C14H18N2O4 — CID 122077767

IUPAC4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid
SMILESC=CCOc1cccc(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-2-9-20-12-6-3-5-11(10-12)16-14(19)15-8-4-7-13(17)18/h2-3,5-6,10H,1,4,7-9H2,(H,17,18)(H2,15,16,19)
InChIKeyDKBGEIZIZFNMII-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.24
Rot. Bonds8

About 4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid

4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 122077767) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid
PubChem CID122077767
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid
SMILESC=CCOc1cccc(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-2-9-20-12-6-3-5-11(10-12)16-14(19)15-8-4-7-13(17)18/h2-3,5-6,10H,1,4,7-9H2,(H,17,18)(H2,15,16,19)
InChIKeyDKBGEIZIZFNMII-UHFFFAOYSA-N
XLogP2.24
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylethyl)-3-(3-prop-2-enoxyphenyl)urea
CID 60576890
4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid
CID 88964429
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)urea
CID 60577328
4-[[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075528
2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid
CID 106430641
2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
CID 61196148
2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid
CID 106222868
5-[(3-formylphenyl)carbamoylamino]pentanoic acid
CID 59745112
1-(3-ethoxyphenyl)-3-(3-hydroxypropyl)urea
CID 110896937
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-(1-hydroxy-2-methylpropan-2-yl)-3-(3-prop-2-enoxyphenyl)urea
CID 111976896
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912

Frequently Asked Questions

What is the IUPAC name of 4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid (CID 122077767) is 4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid is C=CCOc1cccc(NC(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is DKBGEIZIZFNMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-9-20-12-6-3-5-11(10-12)16-14(19)15-8-4-7-13(17)18/h2-3,5-6,10H,1,4,7-9H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid?
4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122077767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).