2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid

C21H30N2O4 — CID 119201694

IUPAC2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)C(C)NC(=O)CC1CCCCC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-3-21(20(26)27,17-12-8-5-9-13-17)23-19(25)15(2)22-18(24)14-16-10-6-4-7-11-16/h5,8-9,12-13,15-16H,3-4,6-7,10-11,14H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyYEWRDLKAUHPODL-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.97
Rot. Bonds8

About 2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid

2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid (PubChem CID 119201694) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid
PubChem CID119201694
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)C(C)NC(=O)CC1CCCCC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-3-21(20(26)27,17-12-8-5-9-13-17)23-19(25)15(2)22-18(24)14-16-10-6-4-7-11-16/h5,8-9,12-13,15-16H,3-4,6-7,10-11,14H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyYEWRDLKAUHPODL-UHFFFAOYSA-N
XLogP2.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-cyclohexylacetyl)amino]-N-[(2-hydroxyphenyl)methyl]propanamide
CID 95305329
2-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]-2-phenylbutanoic acid
CID 119202069
4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid
CID 119168621
2-(cyclohexylamino)-2-phenylbutanoic acid
CID 60997703
3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid
CID 119219531
2-[(2-cyclopentylacetyl)amino]-2-phenylpropanoic acid
CID 62487480
(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate
CID 142643331
2-cyclopentyl-N-(1,1-diphenylethyl)acetamide
CID 56522804
2-[(2-cyclohexylacetyl)amino]-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 60615120
2-cyclohexyl-N-(1-hydroxy-2-phenylpropan-2-yl)acetamide
CID 105058964
2-[(2-cyclohexylacetyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 51103870

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid?
The IUPAC name of 2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid (CID 119201694) is 2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid is CCC(NC(=O)C(C)NC(=O)CC1CCCCC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid?
The InChIKey is YEWRDLKAUHPODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-3-21(20(26)27,17-12-8-5-9-13-17)23-19(25)15(2)22-18(24)14-16-10-6-4-7-11-16/h5,8-9,12-13,15-16H,3-4,6-7,10-11,14H2,1-2H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid?
2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid has a molecular weight of 374.48 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid is sourced from PubChem (CID 119201694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).