2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

C29H24N2O8 — CID 141149852

IUPAC2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)Oc1ccccc1C(=O)N(C(=O)c1ccccc1OC(C)=O)C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H24N2O8/c1-17(32)38-25-13-7-4-10-21(25)27(34)31(28(35)22-11-5-8-14-26(22)39-18(2)33)24(29(36)37)15-19-16-30-23-12-6-3-9-20(19)23/h3-14,16,24,30H,15H2,1-2H3,(H,36,37)
InChIKeyZWJANEFIBRUJNB-UHFFFAOYSA-N
MW528.52 g/mol
LogP4.00
Rot. Bonds8

About 2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 141149852) has the molecular formula C29H24N2O8 and a molecular weight of 528.52 g/mol. Its IUPAC name is 2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID141149852
Molecular FormulaC29H24N2O8
Molecular Weight528.52 g/mol
Exact Mass528.15
IUPAC Name2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)Oc1ccccc1C(=O)N(C(=O)c1ccccc1OC(C)=O)C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H24N2O8/c1-17(32)38-25-13-7-4-10-21(25)27(34)31(28(35)22-11-5-8-14-26(22)39-18(2)33)24(29(36)37)15-19-16-30-23-12-6-3-9-20(19)23/h3-14,16,24,30H,15H2,1-2H3,(H,36,37)
InChIKeyZWJANEFIBRUJNB-UHFFFAOYSA-N
XLogP4.00
TPSA143.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
CID 66881182
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
CID 70188356
CID 70188356

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 141149852) is 2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is CC(=O)Oc1ccccc1C(=O)N(C(=O)c1ccccc1OC(C)=O)C(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is ZWJANEFIBRUJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O8/c1-17(32)38-25-13-7-4-10-21(25)27(34)31(28(35)22-11-5-8-14-26(22)39-18(2)33)24(29(36)37)15-19-16-30-23-12-6-3-9-20(19)23/h3-14,16,24,30H,15H2,1-2H3,(H,36,37).
What are the key properties of 2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 528.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 141149852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).