methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate

C16H20N2O4 — CID 146099922

IUPACmethyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate
SMILESCCC(=O)Nc1cccc(C(=O)NCC/C=C/C(=O)OC)c1
InChIInChI=1S/C16H20N2O4/c1-3-14(19)18-13-8-6-7-12(11-13)16(21)17-10-5-4-9-15(20)22-2/h4,6-9,11H,3,5,10H2,1-2H3,(H,17,21)(H,18,19)/b9-4+
InChIKeySFPUJLBDFDNENL-RUDMXATFSA-N
MW304.35 g/mol
LogP1.88
Rot. Bonds7

About methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate

methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate (PubChem CID 146099922) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate
PubChem CID146099922
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate
SMILESCCC(=O)Nc1cccc(C(=O)NCC/C=C/C(=O)OC)c1
InChIInChI=1S/C16H20N2O4/c1-3-14(19)18-13-8-6-7-12(11-13)16(21)17-10-5-4-9-15(20)22-2/h4,6-9,11H,3,5,10H2,1-2H3,(H,17,21)(H,18,19)/b9-4+
InChIKeySFPUJLBDFDNENL-RUDMXATFSA-N
XLogP1.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-3-(propanoylamino)benzamide
CID 47265307
3-(propanoylamino)-N-prop-2-enylbenzamide
CID 47265411
3-(propanoylamino)-N-(3-propan-2-yloxypropyl)benzamide
CID 17309759
N-(2-methoxyethyl)-3-[[2-[4-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54838931
3-(hexanoylamino)-N-(2-methoxyethyl)benzamide
CID 17219031
N-(3-acetylphenyl)propanamide
CID 903063
N-(3-methoxypropyl)-3-[[2-[4-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54842706
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
N-(4-acetamidophenyl)-3-(propanoylamino)benzamide
CID 17309669
3-[(2-aminoacetyl)amino]-N-propylbenzamide;hydrochloride
CID 119283116
1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015321
N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide
CID 45109562

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate (CID 146099922) is methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate is CCC(=O)Nc1cccc(C(=O)NCC/C=C/C(=O)OC)c1.
What is the InChIKey of methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate?
The InChIKey is SFPUJLBDFDNENL-RUDMXATFSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-14(19)18-13-8-6-7-12(11-13)16(21)17-10-5-4-9-15(20)22-2/h4,6-9,11H,3,5,10H2,1-2H3,(H,17,21)(H,18,19)/b9-4+.
What are the key properties of methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate?
methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[[3-(propanoylamino)benzoyl]amino]pent-2-enoate is sourced from PubChem (CID 146099922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).