2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid

C34H35N3O12 — CID 10305301

IUPAC2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid
SMILESC=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC
InChIInChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1
InChIKeyJTJBRKLISQICDU-DEOSSOPVSA-N
MW677.66 g/mol
LogP3.42
Rot. Bonds16

About 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid

2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid (PubChem CID 10305301) has the molecular formula C34H35N3O12 and a molecular weight of 677.66 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid
PubChem CID10305301
Molecular FormulaC34H35N3O12
Molecular Weight677.66 g/mol
Exact Mass677.22
IUPAC Name2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid
SMILESC=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC
InChIInChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1
InChIKeyJTJBRKLISQICDU-DEOSSOPVSA-N
XLogP3.42
TPSA218.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.66
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid (CID 10305301) is 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid is C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC.
What is the InChIKey of 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid?
The InChIKey is JTJBRKLISQICDU-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid?
2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid has a molecular weight of 677.66 g/mol, XLogP of 3.42, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 10305301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).