(E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid

C23H28N2O4 — CID 146430883

IUPAC(E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
SMILESCCO[C@H](C)c1ccc(/C(=C/C(=O)O)CC)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H28N2O4/c1-5-17(14-22(26)27)18-9-12-20(16(4)29-6-2)21(13-18)25-23(28)24-19-10-7-15(3)8-11-19/h7-14,16H,5-6H2,1-4H3,(H,26,27)(H2,24,25,28)/b17-14+/t16-/m1/s1
InChIKeyUSJDTDBCWGEQCI-WECAROLCSA-N
MW396.49 g/mol
LogP5.61
Rot. Bonds8

About (E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid

(E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid (PubChem CID 146430883) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
PubChem CID146430883
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
SMILESCCO[C@H](C)c1ccc(/C(=C/C(=O)O)CC)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H28N2O4/c1-5-17(14-22(26)27)18-9-12-20(16(4)29-6-2)21(13-18)25-23(28)24-19-10-7-15(3)8-11-19/h7-14,16H,5-6H2,1-4H3,(H,26,27)(H2,24,25,28)/b17-14+/t16-/m1/s1
InChIKeyUSJDTDBCWGEQCI-WECAROLCSA-N
XLogP5.61
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146430882
(E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
CID 130320618
(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146422177
1-(2-ethoxypropyl)-3-(4-methylphenyl)urea
CID 121261528
1-[4-(1-ethoxyethyl)-2-fluorophenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 78011927
1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
ethyl 4-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 108991621
1-[2-(1-hydroxyethyl)phenyl]-3-(4-methylphenyl)urea
CID 43508574
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
ethyl 4-[(2-hydroxyphenyl)carbamoylamino]benzoate
CID 108871366
4-[[2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetyl]amino]benzoic acid
CID 22013005
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid (CID 146430883) is (E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid is CCO[C@H](C)c1ccc(/C(=C/C(=O)O)CC)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of (E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid?
The InChIKey is USJDTDBCWGEQCI-WECAROLCSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-17(14-22(26)27)18-9-12-20(16(4)29-6-2)21(13-18)25-23(28)24-19-10-7-15(3)8-11-19/h7-14,16H,5-6H2,1-4H3,(H,26,27)(H2,24,25,28)/b17-14+/t16-/m1/s1.
What are the key properties of (E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid?
(E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid has a molecular weight of 396.49 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid is sourced from PubChem (CID 146430883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).