2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid

C30H29N3O4 — CID 58994832

IUPAC2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid
SMILESCCc1cccc(CC)c1NC(=O)Nc1cc2ccccc2cc1C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C30H29N3O4/c1-3-19-15-10-16-20(4-2)26(19)33-30(37)31-25-18-23-14-9-8-13-22(23)17-24(25)28(34)32-27(29(35)36)21-11-6-5-7-12-21/h5-18,27H,3-4H2,1-2H3,(H,32,34)(H,35,36)(H2,31,33,37)
InChIKeySIDXVSRNODGMCN-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.16
Rot. Bonds8

About 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid

2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid (PubChem CID 58994832) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid
PubChem CID58994832
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid
SMILESCCc1cccc(CC)c1NC(=O)Nc1cc2ccccc2cc1C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C30H29N3O4/c1-3-19-15-10-16-20(4-2)26(19)33-30(37)31-25-18-23-14-9-8-13-22(23)17-24(25)28(34)32-27(29(35)36)21-11-6-5-7-12-21/h5-18,27H,3-4H2,1-2H3,(H,32,34)(H,35,36)(H2,31,33,37)
InChIKeySIDXVSRNODGMCN-UHFFFAOYSA-N
XLogP6.16
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid with MolForge

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Related Compounds

3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carboxamide
CID 141145857
(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
2-(naphthalen-1-ylcarbamoylamino)-2-phenylacetic acid
CID 13306003
2-[cyclohexyl-[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 69434457
(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 57423360
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2-phenylacetic acid
CID 103804649
(2S,3R)-3-propan-2-yloxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
CID 44571998
(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid
CID 58994736
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
methyl 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-2-phenylacetate
CID 3800080
(2S)-2-[(2,3-dimethylbenzoyl)amino]-2-phenylacetic acid
CID 30123282

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid (CID 58994832) is 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid is CCc1cccc(CC)c1NC(=O)Nc1cc2ccccc2cc1C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is SIDXVSRNODGMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-3-19-15-10-16-20(4-2)26(19)33-30(37)31-25-18-23-14-9-8-13-22(23)17-24(25)28(34)32-27(29(35)36)21-11-6-5-7-12-21/h5-18,27H,3-4H2,1-2H3,(H,32,34)(H,35,36)(H2,31,33,37).
What are the key properties of 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid?
2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 495.58 g/mol, XLogP of 6.16, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 58994832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).