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

C29H33N3O6 — CID 11555417

IUPAC(2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COC2CCOCC2)C(=O)O)c(C)c1
InChIInChI=1S/C29H33N3O6/c1-17-12-18(2)26(19(3)13-17)32-29(36)31-24-15-21-7-5-4-6-20(21)14-23(24)27(33)30-25(28(34)35)16-38-22-8-10-37-11-9-22/h4-7,12-15,22,25H,8-11,16H2,1-3H3,(H,30,33)(H,34,35)(H2,31,32,36)/t25-/m0/s1
InChIKeyPHUQKJJSUYNIRS-VWLOTQADSA-N
MW519.60 g/mol
LogP4.79
Rot. Bonds8

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

(2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 11555417) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is (2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
PubChem CID11555417
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name(2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COC2CCOCC2)C(=O)O)c(C)c1
InChIInChI=1S/C29H33N3O6/c1-17-12-18(2)26(19(3)13-17)32-29(36)31-24-15-21-7-5-4-6-20(21)14-23(24)27(33)30-25(28(34)35)16-38-22-8-10-37-11-9-22/h4-7,12-15,22,25H,8-11,16H2,1-3H3,(H,30,33)(H,34,35)(H2,31,32,36)/t25-/m0/s1
InChIKeyPHUQKJJSUYNIRS-VWLOTQADSA-N
XLogP4.79
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
(2S,3R)-3-propan-2-yloxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
CID 44571998
N-(cyclohexylmethyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide
CID 58994763
methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349285
(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid
CID 58994736
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 57423597
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349237
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 69349545
3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
CID 69348439
(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 57423360

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid (CID 11555417) is (2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COC2CCOCC2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is PHUQKJJSUYNIRS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-17-12-18(2)26(19(3)13-17)32-29(36)31-24-15-21-7-5-4-6-20(21)14-23(24)27(33)30-25(28(34)35)16-38-22-8-10-37-11-9-22/h4-7,12-15,22,25H,8-11,16H2,1-3H3,(H,30,33)(H,34,35)(H2,31,32,36)/t25-/m0/s1.
What are the key properties of (2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?
(2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 519.60 g/mol, XLogP of 4.79, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11555417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).