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

C30H37N3O5 — CID 69349237

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-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(C)(C)C
InChIInChI=1S/C30H37N3O5/c1-17-13-18(2)25(19(3)14-17)33-29(36)31-24-16-22-12-10-9-11-21(22)15-23(24)27(34)32-26(28(35)37-8)20(4)38-30(5,6)7/h9-16,20,26H,1-8H3,(H,32,34)(H2,31,33,36)/t20?,26-/m0/s1
InChIKeyDNVMGJPTRXVPCN-GHZUAHJPSA-N
MW519.64 g/mol
LogP5.88
Rot. Bonds7

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

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate (PubChem CID 69349237) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
PubChem CID69349237
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-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(C)(C)C
InChIInChI=1S/C30H37N3O5/c1-17-13-18(2)25(19(3)14-17)33-29(36)31-24-16-22-12-10-9-11-21(22)15-23(24)27(34)32-26(28(35)37-8)20(4)38-30(5,6)7/h9-16,20,26H,1-8H3,(H,32,34)(H2,31,33,36)/t20?,26-/m0/s1
InChIKeyDNVMGJPTRXVPCN-GHZUAHJPSA-N
XLogP5.88
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349285
methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69433953
(2S,3R)-3-propan-2-yloxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
CID 44571998
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
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
methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69349579
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid
CID 11519023
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 68671708
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 57423597
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 69349545
methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69436595

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate (CID 69349237) is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-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(C)(C)C.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate?
The InChIKey is DNVMGJPTRXVPCN-GHZUAHJPSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-17-13-18(2)25(19(3)14-17)33-29(36)31-24-16-22-12-10-9-11-21(22)15-23(24)27(34)32-26(28(35)37-8)20(4)38-30(5,6)7/h9-16,20,26H,1-8H3,(H,32,34)(H2,31,33,36)/t20?,26-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate has a molecular weight of 519.64 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate is sourced from PubChem (CID 69349237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).