2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid

C16H17NO3 — CID 138669093

IUPAC2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid
SMILESC#Cc1ccc(C(=O)NC(CC)(CC=C)C(=O)O)cc1
InChIInChI=1S/C16H17NO3/c1-4-11-16(6-3,15(19)20)17-14(18)13-9-7-12(5-2)8-10-13/h2,4,7-10H,1,6,11H2,3H3,(H,17,18)(H,19,20)
InChIKeyUUEZQEZHGLDISF-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.21
Rot. Bonds6

About 2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid

2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid (PubChem CID 138669093) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid
PubChem CID138669093
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid
SMILESC#Cc1ccc(C(=O)NC(CC)(CC=C)C(=O)O)cc1
InChIInChI=1S/C16H17NO3/c1-4-11-16(6-3,15(19)20)17-14(18)13-9-7-12(5-2)8-10-13/h2,4,7-10H,1,6,11H2,3H3,(H,17,18)(H,19,20)
InChIKeyUUEZQEZHGLDISF-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide
CID 160993571
2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593
4-ethynyl-N-methylbenzamide
CID 14596430
2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid
CID 107813199
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
2-ethyl-2-(pyrimidine-5-carbonylamino)butanoic acid
CID 102921592
4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide
CID 138484608
methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate
CID 102084219
2-ethyl-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)butanoic acid
CID 79814554
2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid
CID 79813929
2-ethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79814143

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid?
The IUPAC name of 2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid (CID 138669093) is 2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid?
The canonical SMILES for 2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid is C#Cc1ccc(C(=O)NC(CC)(CC=C)C(=O)O)cc1.
What is the InChIKey of 2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid?
The InChIKey is UUEZQEZHGLDISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-4-11-16(6-3,15(19)20)17-14(18)13-9-7-12(5-2)8-10-13/h2,4,7-10H,1,6,11H2,3H3,(H,17,18)(H,19,20).
What are the key properties of 2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid?
2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid is sourced from PubChem (CID 138669093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).