3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid

C18H24N2O4 — CID 120613844

IUPAC3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1
InChIInChI=1S/C18H24N2O4/c21-16(12-19-18(24)14-6-2-1-3-7-14)20-15-8-4-5-13(11-15)9-10-17(22)23/h4-5,8,11,14H,1-3,6-7,9-10,12H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyOTKLYPGTYLYODN-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.34
Rot. Bonds7

About 3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid

3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid (PubChem CID 120613844) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid
PubChem CID120613844
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1
InChIInChI=1S/C18H24N2O4/c21-16(12-19-18(24)14-6-2-1-3-7-14)20-15-8-4-5-13(11-15)9-10-17(22)23/h4-5,8,11,14H,1-3,6-7,9-10,12H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyOTKLYPGTYLYODN-UHFFFAOYSA-N
XLogP2.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3-phenylpropanoylamino)phenyl]cyclohexanecarboxamide
CID 17222847
N-[2-[3-(cyclohexylsulfonylmethyl)anilino]-2-oxoethyl]cyclopentanecarboxamide
CID 86940159
3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894
N-[2-(3-fluoroanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 772128
N-[2-(3-chloroanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 112997859
3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
N-[2-(3-fluoroanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 772134
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
CID 115339348

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid (CID 120613844) is 3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1.
What is the InChIKey of 3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid?
The InChIKey is OTKLYPGTYLYODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c21-16(12-19-18(24)14-6-2-1-3-7-14)20-15-8-4-5-13(11-15)9-10-17(22)23/h4-5,8,11,14H,1-3,6-7,9-10,12H2,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid?
3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120613844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).