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

C27H31N3O5 — CID 69349285

IUPACmethyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(C)OC
InChIInChI=1S/C27H31N3O5/c1-15-11-16(2)23(17(3)12-15)30-27(33)28-22-14-20-10-8-7-9-19(20)13-21(22)25(31)29-24(18(4)34-5)26(32)35-6/h7-14,18,24H,1-6H3,(H,29,31)(H2,28,30,33)/t18?,24-/m0/s1
InChIKeyZCZUBWURNWOYMC-LUTIACGYSA-N
MW477.56 g/mol
LogP4.72
Rot. Bonds7

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

methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate (PubChem CID 69349285) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
PubChem CID69349285
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Namemethyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(C)OC
InChIInChI=1S/C27H31N3O5/c1-15-11-16(2)23(17(3)12-15)30-27(33)28-22-14-20-10-8-7-9-19(20)13-21(22)25(31)29-24(18(4)34-5)26(32)35-6/h7-14,18,24H,1-6H3,(H,29,31)(H2,28,30,33)/t18?,24-/m0/s1
InChIKeyZCZUBWURNWOYMC-LUTIACGYSA-N
XLogP4.72
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate with MolForge

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Related Compounds

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349237
(2S,3R)-3-propan-2-yloxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
CID 44571998
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 57423597
methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate
CID 69435371
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 69349545
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69433953
N-(cyclohexylmethyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide
CID 58994763
methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69348318
(2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
CID 11555417
methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69348666

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate (CID 69349285) is methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(C)OC.
What is the InChIKey of methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate?
The InChIKey is ZCZUBWURNWOYMC-LUTIACGYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-15-11-16(2)23(17(3)12-15)30-27(33)28-22-14-20-10-8-7-9-19(20)13-21(22)25(31)29-24(18(4)34-5)26(32)35-6/h7-14,18,24H,1-6H3,(H,29,31)(H2,28,30,33)/t18?,24-/m0/s1.
What are the key properties of methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate?
methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate has a molecular weight of 477.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate is sourced from PubChem (CID 69349285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).