2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid

C18H17NO4 — CID 67360995

IUPAC2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid
SMILESC=C(CCNC(=O)Oc1cccc(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H17NO4/c1-13(17(20)21)10-11-19-18(22)23-16-9-5-8-15(12-16)14-6-3-2-4-7-14/h2-9,12H,1,10-11H2,(H,19,22)(H,20,21)
InChIKeyMAFIRKJZASBAAI-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.47
Rot. Bonds6

About 2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid

2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid (PubChem CID 67360995) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid
PubChem CID67360995
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid
SMILESC=C(CCNC(=O)Oc1cccc(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H17NO4/c1-13(17(20)21)10-11-19-18(22)23-16-9-5-8-15(12-16)14-6-3-2-4-7-14/h2-9,12H,1,10-11H2,(H,19,22)(H,20,21)
InChIKeyMAFIRKJZASBAAI-UHFFFAOYSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-5-[(4-phenylphenoxy)carbonylamino]pentanoic acid
CID 67361371
(3,5-diphenylphenyl) N-propylcarbamate
CID 44572187
(3-phenylphenyl) N-propan-2-ylcarbamate
CID 11673293
3-(naphthalen-2-yloxycarbonylamino)propanoic acid
CID 82300933
(3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 90467170
phenyl N-(2-hydroxyethyl)carbamate
CID 10932043
(3-phenylphenyl) N-cyclopentylcarbamate
CID 24881674
phenyl N-(2-methylsulfanylethyl)carbamate
CID 60637251
phenyl N-(2-phenylethyl)carbamate
CID 12632743
(E)-2-amino-3-hydrazinyl-3-(3-phenylphenoxy)prop-2-enoic acid
CID 139448993
phenyl N-(3-bromopropyl)carbamate
CID 142499000
phenyl N-(2-nitrooxyethyl)carbamate
CID 15839956

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid?
The IUPAC name of 2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid (CID 67360995) is 2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid.
What is the SMILES notation for 2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid?
The canonical SMILES for 2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid is C=C(CCNC(=O)Oc1cccc(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid?
The InChIKey is MAFIRKJZASBAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-13(17(20)21)10-11-19-18(22)23-16-9-5-8-15(12-16)14-6-3-2-4-7-14/h2-9,12H,1,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid?
2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-[(3-phenylphenoxy)carbonylamino]butanoic acid is sourced from PubChem (CID 67360995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).