4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid

C19H22N2O5 — CID 4920001

IUPAC4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O5/c20-16(22)12-15(18(24)25)21-17(23)14-6-4-13(5-7-14)8-11-19(26)9-2-1-3-10-19/h4-7,15,26H,1-3,9-10,12H2,(H2,20,22)(H,21,23)(H,24,25)
InChIKeyHGTAJWJDASCCHY-UHFFFAOYSA-N
MW358.39 g/mol
LogP0.79
Rot. Bonds5

About 4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid

4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid (PubChem CID 4920001) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid
PubChem CID4920001
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O5/c20-16(22)12-15(18(24)25)21-17(23)14-6-4-13(5-7-14)8-11-19(26)9-2-1-3-10-19/h4-7,15,26H,1-3,9-10,12H2,(H2,20,22)(H,21,23)(H,24,25)
InChIKeyHGTAJWJDASCCHY-UHFFFAOYSA-N
XLogP0.79
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid
CID 1251240
(2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate
CID 7319741
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
(2R)-4-amino-4-oxo-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107821251
(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110834843
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid
CID 110834824
4-[2-(1-hydroxycyclohexyl)ethynyl]-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 2965186
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
4-amino-2-[(6-chloropyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43240154
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid (CID 4920001) is 4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O.
What is the InChIKey of 4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid?
The InChIKey is HGTAJWJDASCCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c20-16(22)12-15(18(24)25)21-17(23)14-6-4-13(5-7-14)8-11-19(26)9-2-1-3-10-19/h4-7,15,26H,1-3,9-10,12H2,(H2,20,22)(H,21,23)(H,24,25).
What are the key properties of 4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid has a molecular weight of 358.39 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 4920001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).