3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid

C22H30N2O4 — CID 75429616

IUPAC3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)C1CCC(NC(=O)C2CCCC2)CC1
InChIInChI=1S/C22H30N2O4/c25-20(23-14-19(22(27)28)15-6-2-1-3-7-15)17-10-12-18(13-11-17)24-21(26)16-8-4-5-9-16/h1-3,6-7,16-19H,4-5,8-14H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyQJIVUTOXZBQCSK-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.84
Rot. Bonds7

About 3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid

3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid (PubChem CID 75429616) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid
PubChem CID75429616
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)C1CCC(NC(=O)C2CCCC2)CC1
InChIInChI=1S/C22H30N2O4/c25-20(23-14-19(22(27)28)15-6-2-1-3-7-15)17-10-12-18(13-11-17)24-21(26)16-8-4-5-9-16/h1-3,6-7,16-19H,4-5,8-14H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyQJIVUTOXZBQCSK-UHFFFAOYSA-N
XLogP2.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(oxane-4-carbonylamino)-2-phenylpropanoic acid
CID 62883844
(2R)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylacetic acid
CID 119368013
N-[(2S)-2-hydroxy-2-phenylethyl]cyclopentanecarboxamide
CID 93032915
N-(2-bromo-2-phenylethyl)cyclohexanecarboxamide
CID 113274135
3-[(1-benzylpiperidine-4-carbonyl)amino]-2-phenylpropanoic acid
CID 119254948
3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid
CID 119254873
2-phenyl-3-[[(2R)-piperidine-2-carbonyl]amino]propanoic acid
CID 104913877
2-phenyl-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 119254618
2-phenyl-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 104901121
N-[2-(dimethylamino)-2-phenylethyl]cyclohexanecarboxamide
CID 45001445
N-[(2R)-2-(diethylamino)-2-phenylethyl]cyclobutanecarboxamide
CID 51922888
3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid
CID 107175424

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid (CID 75429616) is 3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid is O=C(NCC(C(=O)O)c1ccccc1)C1CCC(NC(=O)C2CCCC2)CC1.
What is the InChIKey of 3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid?
The InChIKey is QJIVUTOXZBQCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c25-20(23-14-19(22(27)28)15-6-2-1-3-7-15)17-10-12-18(13-11-17)24-21(26)16-8-4-5-9-16/h1-3,6-7,16-19H,4-5,8-14H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid?
3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid has a molecular weight of 386.49 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 75429616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).