(2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid

C27H31N3O4 — CID 11576252

IUPAC(2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C27H31N3O4/c1-5-6-11-22(26(32)33)28-25(31)21-14-19-9-7-8-10-20(19)15-23(21)29-27(34)30-24-17(3)12-16(2)13-18(24)4/h7-10,12-15,22H,5-6,11H2,1-4H3,(H,28,31)(H,32,33)(H2,29,30,34)/t22-/m0/s1
InChIKeyXPIDIBFCJYTFNR-QFIPXVFZSA-N
MW461.56 g/mol
LogP5.78
Rot. Bonds8

About (2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid

(2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid (PubChem CID 11576252) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
PubChem CID11576252
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C27H31N3O4/c1-5-6-11-22(26(32)33)28-25(31)21-14-19-9-7-8-10-20(19)15-23(21)29-27(34)30-24-17(3)12-16(2)13-18(24)4/h7-10,12-15,22H,5-6,11H2,1-4H3,(H,28,31)(H,32,33)(H2,29,30,34)/t22-/m0/s1
InChIKeyXPIDIBFCJYTFNR-QFIPXVFZSA-N
XLogP5.78
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid (CID 11576252) is (2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The InChIKey is XPIDIBFCJYTFNR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-5-6-11-22(26(32)33)28-25(31)21-14-19-9-7-8-10-20(19)15-23(21)29-27(34)30-24-17(3)12-16(2)13-18(24)4/h7-10,12-15,22H,5-6,11H2,1-4H3,(H,28,31)(H,32,33)(H2,29,30,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
(2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.78, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 11576252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).