methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

C32H28BrNO7 — CID 58717828

IUPACmethyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
SMILESCCOC(=O)Oc1ccc(Br)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C32H28BrNO7/c1-3-39-32(37)41-29-18-17-23(33)20-26(29)30(35)34-27(31(36)38-2)19-21-13-15-22(16-14-21)25-11-7-8-12-28(25)40-24-9-5-4-6-10-24/h4-18,20,27H,3,19H2,1-2H3,(H,34,35)/t27-/m0/s1
InChIKeyQANWBYSFZQDKFQ-MHZLTWQESA-N
MW618.48 g/mol
LogP6.96
Rot. Bonds10

About methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate (PubChem CID 58717828) has the molecular formula C32H28BrNO7 and a molecular weight of 618.48 g/mol. Its IUPAC name is methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
PubChem CID58717828
Molecular FormulaC32H28BrNO7
Molecular Weight618.48 g/mol
Exact Mass617.10
IUPAC Namemethyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
SMILESCCOC(=O)Oc1ccc(Br)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C32H28BrNO7/c1-3-39-32(37)41-29-18-17-23(33)20-26(29)30(35)34-27(31(36)38-2)19-21-13-15-22(16-14-21)25-11-7-8-12-28(25)40-24-9-5-4-6-10-24/h4-18,20,27H,3,19H2,1-2H3,(H,34,35)/t27-/m0/s1
InChIKeyQANWBYSFZQDKFQ-MHZLTWQESA-N
XLogP6.96
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.48
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58718064
methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 11250745
(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718054
(2S)-2-[[5-bromo-2-(cyclopropylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717597
4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 58717689
methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate
CID 58717842
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 17177987
(2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717515
(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717865
methyl 2-[[5-chloro-2-(4-methylsulfanylanilino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68867633
methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68862040

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate (CID 58717828) is methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate is CCOC(=O)Oc1ccc(Br)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?
The InChIKey is QANWBYSFZQDKFQ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H28BrNO7/c1-3-39-32(37)41-29-18-17-23(33)20-26(29)30(35)34-27(31(36)38-2)19-21-13-15-22(16-14-21)25-11-7-8-12-28(25)40-24-9-5-4-6-10-24/h4-18,20,27H,3,19H2,1-2H3,(H,34,35)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?
methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate has a molecular weight of 618.48 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate is sourced from PubChem (CID 58717828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).