(2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid

C25H30FN3O4 — CID 25218530

IUPAC(2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C25H30FN3O4/c1-14-11-15(2)21(16(3)12-14)29-25(33)27-20-13-18(26)9-10-19(20)23(30)28-22(24(31)32)17-7-5-4-6-8-17/h9-13,17,22H,4-8H2,1-3H3,(H,28,30)(H,31,32)(H2,27,29,33)/t22-/m0/s1
InChIKeyLXUCNIAYEZWFKL-QFIPXVFZSA-N
MW455.53 g/mol
LogP5.16
Rot. Bonds6

About (2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid (PubChem CID 25218530) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
PubChem CID25218530
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name(2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C25H30FN3O4/c1-14-11-15(2)21(16(3)12-14)29-25(33)27-20-13-18(26)9-10-19(20)23(30)28-22(24(31)32)17-7-5-4-6-8-17/h9-13,17,22H,4-8H2,1-3H3,(H,28,30)(H,31,32)(H2,27,29,33)/t22-/m0/s1
InChIKeyLXUCNIAYEZWFKL-QFIPXVFZSA-N
XLogP5.16
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.16
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-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid (CID 25218530) is (2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid is Cc1cc(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-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The InChIKey is LXUCNIAYEZWFKL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-14-11-15(2)21(16(3)12-14)29-25(33)27-20-13-18(26)9-10-19(20)23(30)28-22(24(31)32)17-7-5-4-6-8-17/h9-13,17,22H,4-8H2,1-3H3,(H,28,30)(H,31,32)(H2,27,29,33)/t22-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid has a molecular weight of 455.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 25218530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).