3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid

C21H30N2O5 — CID 119196283

IUPAC3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)C(C)NC(=O)CC1CCCCC1
InChIInChI=1S/C21H30N2O5/c1-13(2)28-18-10-9-16(21(26)27)12-17(18)23-20(25)14(3)22-19(24)11-15-7-5-4-6-8-15/h9-10,12-15H,4-8,11H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyHMAJXBOSMYOAHJ-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.59
Rot. Bonds8

About 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid

3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196283) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid
PubChem CID119196283
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)C(C)NC(=O)CC1CCCCC1
InChIInChI=1S/C21H30N2O5/c1-13(2)28-18-10-9-16(21(26)27)12-17(18)23-20(25)14(3)22-19(24)11-15-7-5-4-6-8-15/h9-10,12-15H,4-8,11H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyHMAJXBOSMYOAHJ-UHFFFAOYSA-N
XLogP3.59
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196386
3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid
CID 119219531
4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid
CID 119168621
3-[[(2R)-2-(oxan-4-yl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 129469789
N-(5-amino-2-methylphenyl)-2-[(2-cyclohexylacetyl)amino]propanamide;hydrochloride
CID 120569096
3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid
CID 119196264
3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196580
2-cyclopentyl-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide
CID 4798720
(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid
CID 119359472
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
CID 122107361

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid (CID 119196283) is 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)C(C)NC(=O)CC1CCCCC1.
What is the InChIKey of 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid?
The InChIKey is HMAJXBOSMYOAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-13(2)28-18-10-9-16(21(26)27)12-17(18)23-20(25)14(3)22-19(24)11-15-7-5-4-6-8-15/h9-10,12-15H,4-8,11H2,1-3H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid?
3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid has a molecular weight of 390.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).