2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid

C28H30N2O12 — CID 11767085

IUPAC2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid
SMILESCC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)O)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C28H30N2O12/c1-16(31)39-22-9-7-20(13-24(22)41-18(3)33)27(37)29-11-5-6-12-30(15-26(35)36)28(38)21-8-10-23(40-17(2)32)25(14-21)42-19(4)34/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,29,37)(H,35,36)
InChIKeyXHGFMMXJGZFPNY-UHFFFAOYSA-N
MW586.55 g/mol
LogP2.12
Rot. Bonds13

About 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid

2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid (PubChem CID 11767085) has the molecular formula C28H30N2O12 and a molecular weight of 586.55 g/mol. Its IUPAC name is 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid
PubChem CID11767085
Molecular FormulaC28H30N2O12
Molecular Weight586.55 g/mol
Exact Mass586.18
IUPAC Name2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid
SMILESCC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)O)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C28H30N2O12/c1-16(31)39-22-9-7-20(13-24(22)41-18(3)33)27(37)29-11-5-6-12-30(15-26(35)36)28(38)21-8-10-23(40-17(2)32)25(14-21)42-19(4)34/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,29,37)(H,35,36)
InChIKeyXHGFMMXJGZFPNY-UHFFFAOYSA-N
XLogP2.12
TPSA191.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid with MolForge

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Related Compounds

[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
CID 14096949
2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid
CID 156876052
[2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid
CID 157170768
3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide
CID 82070460
N-[5-(diethylamino)pentyl]-3,4-dimethoxybenzamide
CID 110441376
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate
CID 122661712
2-[ethyl-(3-methoxy-4-methylbenzoyl)amino]acetic acid
CID 54900774
N-[2-[acetyl(3-phenylpropyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 113056437
2-[[3-(methanesulfonamido)-4-methylbenzoyl]-(2-methoxyethyl)amino]acetic acid
CID 119189349
2-[(4-fluoro-3-methoxybenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 81283722
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid?
The IUPAC name of 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid (CID 11767085) is 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid.
What is the SMILES notation for 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid?
The canonical SMILES for 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid is CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)O)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O.
What is the InChIKey of 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid?
The InChIKey is XHGFMMXJGZFPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O12/c1-16(31)39-22-9-7-20(13-24(22)41-18(3)33)27(37)29-11-5-6-12-30(15-26(35)36)28(38)21-8-10-23(40-17(2)32)25(14-21)42-19(4)34/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,29,37)(H,35,36).
What are the key properties of 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid?
2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid has a molecular weight of 586.55 g/mol, XLogP of 2.12, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid is sourced from PubChem (CID 11767085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).