ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate

C18H25N3O4 — CID 42923418

IUPACethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C(CC(C)C)NC(N)=O)cc1
InChIInChI=1S/C18H25N3O4/c1-4-25-16(22)10-7-13-5-8-14(9-6-13)20-17(23)15(11-12(2)3)21-18(19)24/h5-10,12,15H,4,11H2,1-3H3,(H,20,23)(H3,19,21,24)/b10-7+
InChIKeyYMYNDFWLMLDYJU-JXMROGBWSA-N
MW347.42 g/mol
LogP2.28
Rot. Bonds8

About ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate (PubChem CID 42923418) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate
PubChem CID42923418
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C(CC(C)C)NC(N)=O)cc1
InChIInChI=1S/C18H25N3O4/c1-4-25-16(22)10-7-13-5-8-14(9-6-13)20-17(23)15(11-12(2)3)21-18(19)24/h5-10,12,15H,4,11H2,1-3H3,(H,20,23)(H3,19,21,24)/b10-7+
InChIKeyYMYNDFWLMLDYJU-JXMROGBWSA-N
XLogP2.28
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(carbamoylamino)-4-methyl-N-(4-methylphenyl)pentanamide
CID 7910463
ethyl (E)-3-[4-[(2-amino-3-methoxypropanoyl)amino]phenyl]prop-2-enoate
CID 81071877
(2S)-2-(carbamoylamino)-4-methyl-N-(4-phenoxyphenyl)pentanamide
CID 7824756
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 46444897
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate
CID 34168651
ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate
CID 47040229
(2S)-2-(carbamoylamino)-4-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 9219440
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18266680

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate (CID 42923418) is ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)C(CC(C)C)NC(N)=O)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate?
The InChIKey is YMYNDFWLMLDYJU-JXMROGBWSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-4-25-16(22)10-7-13-5-8-14(9-6-13)20-17(23)15(11-12(2)3)21-18(19)24/h5-10,12,15H,4,11H2,1-3H3,(H,20,23)(H3,19,21,24)/b10-7+.
What are the key properties of ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate has a molecular weight of 347.42 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 42923418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).