2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid

C33H40N2O5 — CID 85083148

IUPAC2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCCC(=O)N(C)c1cccc(-c2ccc(CC(NC(=O)c3cccc(OC)c3)C(=O)O)cc2)c1
InChIInChI=1S/C33H40N2O5/c1-4-5-6-7-8-9-16-31(36)35(2)28-14-10-12-26(22-28)25-19-17-24(18-20-25)21-30(33(38)39)34-32(37)27-13-11-15-29(23-27)40-3/h10-15,17-20,22-23,30H,4-9,16,21H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyCESOCUSXASCMMT-UHFFFAOYSA-N
MW544.69 g/mol
LogP6.50
Rot. Bonds15

About 2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid

2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 85083148) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is 2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID85083148
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Name2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCCC(=O)N(C)c1cccc(-c2ccc(CC(NC(=O)c3cccc(OC)c3)C(=O)O)cc2)c1
InChIInChI=1S/C33H40N2O5/c1-4-5-6-7-8-9-16-31(36)35(2)28-14-10-12-26(22-28)25-19-17-24(18-20-25)21-30(33(38)39)34-32(37)27-13-11-15-29(23-27)40-3/h10-15,17-20,22-23,30H,4-9,16,21H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyCESOCUSXASCMMT-UHFFFAOYSA-N
XLogP6.50
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
N-[3-[4-(hydroxymethyl)phenyl]phenyl]-3-methoxy-N-methylbenzamide
CID 53320546
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
CID 174412836
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
CID 89123775
3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651763
2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid
CID 174480855
3-methoxy-N-octadecanoylbenzamide
CID 142668969
(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid
CID 54102415

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid (CID 85083148) is 2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid is CCCCCCCCC(=O)N(C)c1cccc(-c2ccc(CC(NC(=O)c3cccc(OC)c3)C(=O)O)cc2)c1.
What is the InChIKey of 2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is CESOCUSXASCMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-4-5-6-7-8-9-16-31(36)35(2)28-14-10-12-26(22-28)25-19-17-24(18-20-25)21-30(33(38)39)34-32(37)27-13-11-15-29(23-27)40-3/h10-15,17-20,22-23,30H,4-9,16,21H2,1-3H3,(H,34,37)(H,38,39).
What are the key properties of 2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid?
2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 544.69 g/mol, XLogP of 6.50, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 85083148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).