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

C27H34FN3O4 — CID 25218532

IUPAC(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
SMILESCCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C27H34FN3O4/c1-4-8-18-13-16(2)23(17(3)14-18)31-27(35)29-22-15-20(28)11-12-21(22)25(32)30-24(26(33)34)19-9-6-5-7-10-19/h11-15,19,24H,4-10H2,1-3H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
InChIKeyDVLYGIYYRPEEQN-DEOSSOPVSA-N
MW483.58 g/mol
LogP5.80
Rot. Bonds8

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

(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid (PubChem CID 25218532) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
PubChem CID25218532
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
SMILESCCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C27H34FN3O4/c1-4-8-18-13-16(2)23(17(3)14-18)31-27(35)29-22-15-20(28)11-12-21(22)25(32)30-24(26(33)34)19-9-6-5-7-10-19/h11-15,19,24H,4-10H2,1-3H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
InChIKeyDVLYGIYYRPEEQN-DEOSSOPVSA-N
XLogP5.80
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.80
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-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid (CID 25218532) is (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid is CCCc1cc(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-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The InChIKey is DVLYGIYYRPEEQN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-4-8-18-13-16(2)23(17(3)14-18)31-27(35)29-22-15-20(28)11-12-21(22)25(32)30-24(26(33)34)19-9-6-5-7-10-19/h11-15,19,24H,4-10H2,1-3H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid has a molecular weight of 483.58 g/mol, XLogP of 5.80, 8 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-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid is sourced from PubChem (CID 25218532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).