(2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid

C28H33N3O4 — CID 11576510

IUPAC(2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C28H33N3O4/c1-16(2)10-11-23(27(33)34)29-26(32)22-14-20-8-6-7-9-21(20)15-24(22)30-28(35)31-25-18(4)12-17(3)13-19(25)5/h6-9,12-16,23H,10-11H2,1-5H3,(H,29,32)(H,33,34)(H2,30,31,35)/t23-/m0/s1
InChIKeyYCAVDJDBHPHXEP-QHCPKHFHSA-N
MW475.59 g/mol
LogP6.03
Rot. Bonds8

About (2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid

(2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid (PubChem CID 11576510) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
PubChem CID11576510
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C28H33N3O4/c1-16(2)10-11-23(27(33)34)29-26(32)22-14-20-8-6-7-9-21(20)15-24(22)30-28(35)31-25-18(4)12-17(3)13-19(25)5/h6-9,12-16,23H,10-11H2,1-5H3,(H,29,32)(H,33,34)(H2,30,31,35)/t23-/m0/s1
InChIKeyYCAVDJDBHPHXEP-QHCPKHFHSA-N
XLogP6.03
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid (CID 11576510) is (2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC(C)C)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The InChIKey is YCAVDJDBHPHXEP-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-16(2)10-11-23(27(33)34)29-26(32)22-14-20-8-6-7-9-21(20)15-24(22)30-28(35)31-25-18(4)12-17(3)13-19(25)5/h6-9,12-16,23H,10-11H2,1-5H3,(H,29,32)(H,33,34)(H2,30,31,35)/t23-/m0/s1.
What are the key properties of (2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
(2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid has a molecular weight of 475.59 g/mol, XLogP of 6.03, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 11576510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).