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

C27H31N3O4 — CID 11605025

IUPAC(2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C27H31N3O4/c1-15(2)10-23(26(32)33)28-25(31)21-13-19-8-6-7-9-20(19)14-22(21)29-27(34)30-24-17(4)11-16(3)12-18(24)5/h6-9,11-15,23H,10H2,1-5H3,(H,28,31)(H,32,33)(H2,29,30,34)/t23-/m0/s1
InChIKeyXGDKLKWSGQTMTH-QHCPKHFHSA-N
MW461.56 g/mol
LogP5.64
Rot. Bonds7

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

(2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid (PubChem CID 11605025) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid
PubChem CID11605025
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C27H31N3O4/c1-15(2)10-23(26(32)33)28-25(31)21-13-19-8-6-7-9-20(19)14-22(21)29-27(34)30-24-17(4)11-16(3)12-18(24)5/h6-9,11-15,23H,10H2,1-5H3,(H,28,31)(H,32,33)(H2,29,30,34)/t23-/m0/s1
InChIKeyXGDKLKWSGQTMTH-QHCPKHFHSA-N
XLogP5.64
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid (CID 11605025) is (2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid?
The InChIKey is XGDKLKWSGQTMTH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-15(2)10-23(26(32)33)28-25(31)21-13-19-8-6-7-9-20(19)14-22(21)29-27(34)30-24-17(4)11-16(3)12-18(24)5/h6-9,11-15,23H,10H2,1-5H3,(H,28,31)(H,32,33)(H2,29,30,34)/t23-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 11605025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).