(2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid

C26H32FN3O4 — CID 25218531

IUPAC(2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
SMILESCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C26H32FN3O4/c1-4-17-12-15(2)22(16(3)13-17)30-26(34)28-21-14-19(27)10-11-20(21)24(31)29-23(25(32)33)18-8-6-5-7-9-18/h10-14,18,23H,4-9H2,1-3H3,(H,29,31)(H,32,33)(H2,28,30,34)/t23-/m0/s1
InChIKeyWHMNOQMNAGTIDC-QHCPKHFHSA-N
MW469.56 g/mol
LogP5.41
Rot. Bonds7

About (2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid (PubChem CID 25218531) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
PubChem CID25218531
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name(2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
SMILESCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C26H32FN3O4/c1-4-17-12-15(2)22(16(3)13-17)30-26(34)28-21-14-19(27)10-11-20(21)24(31)29-23(25(32)33)18-8-6-5-7-9-18/h10-14,18,23H,4-9H2,1-3H3,(H,29,31)(H,32,33)(H2,28,30,34)/t23-/m0/s1
InChIKeyWHMNOQMNAGTIDC-QHCPKHFHSA-N
XLogP5.41
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid (CID 25218531) is (2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid is CCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The InChIKey is WHMNOQMNAGTIDC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-4-17-12-15(2)22(16(3)13-17)30-26(34)28-21-14-19(27)10-11-20(21)24(31)29-23(25(32)33)18-8-6-5-7-9-18/h10-14,18,23H,4-9H2,1-3H3,(H,29,31)(H,32,33)(H2,28,30,34)/t23-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid has a molecular weight of 469.56 g/mol, XLogP of 5.41, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[2-[(4-ethyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid is sourced from PubChem (CID 25218531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).