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

C24H28FN3O4 — CID 25218529

IUPAC(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C24H28FN3O4/c1-14-7-6-8-15(2)20(14)28-24(32)26-19-13-17(25)11-12-18(19)22(29)27-21(23(30)31)16-9-4-3-5-10-16/h6-8,11-13,16,21H,3-5,9-10H2,1-2H3,(H,27,29)(H,30,31)(H2,26,28,32)/t21-/m0/s1
InChIKeyBIGDPUMSAKCSKE-NRFANRHFSA-N
MW441.50 g/mol
LogP4.85
Rot. Bonds6

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

(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid (PubChem CID 25218529) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
PubChem CID25218529
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C24H28FN3O4/c1-14-7-6-8-15(2)20(14)28-24(32)26-19-13-17(25)11-12-18(19)22(29)27-21(23(30)31)16-9-4-3-5-10-16/h6-8,11-13,16,21H,3-5,9-10H2,1-2H3,(H,27,29)(H,30,31)(H2,26,28,32)/t21-/m0/s1
InChIKeyBIGDPUMSAKCSKE-NRFANRHFSA-N
XLogP4.85
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.85
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-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid (CID 25218529) is (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid is Cc1cccc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The InChIKey is BIGDPUMSAKCSKE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-14-7-6-8-15(2)20(14)28-24(32)26-19-13-17(25)11-12-18(19)22(29)27-21(23(30)31)16-9-4-3-5-10-16/h6-8,11-13,16,21H,3-5,9-10H2,1-2H3,(H,27,29)(H,30,31)(H2,26,28,32)/t21-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid has a molecular weight of 441.50 g/mol, XLogP of 4.85, 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-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid is sourced from PubChem (CID 25218529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).