methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C25H24BrNO5 — CID 171104092

IUPACmethyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cccc(Br)c1OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H24BrNO5/c1-30-24(28)22(27-25(29)32-17-19-11-6-3-7-12-19)15-20-13-8-14-21(26)23(20)31-16-18-9-4-2-5-10-18/h2-14,22H,15-17H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyPAUCJUJNWKMYRU-QFIPXVFZSA-N
MW498.37 g/mol
LogP5.04
Rot. Bonds9

About methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 171104092) has the molecular formula C25H24BrNO5 and a molecular weight of 498.37 g/mol. Its IUPAC name is methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID171104092
Molecular FormulaC25H24BrNO5
Molecular Weight498.37 g/mol
Exact Mass497.08
IUPAC Namemethyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cccc(Br)c1OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H24BrNO5/c1-30-24(28)22(27-25(29)32-17-19-11-6-3-7-12-19)15-20-13-8-14-21(26)23(20)31-16-18-9-4-2-5-10-18/h2-14,22H,15-17H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyPAUCJUJNWKMYRU-QFIPXVFZSA-N
XLogP5.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
CID 10887775
CID 10887775
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 171104092) is methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](Cc1cccc(Br)c1OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PAUCJUJNWKMYRU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24BrNO5/c1-30-24(28)22(27-25(29)32-17-19-11-6-3-7-12-19)15-20-13-8-14-21(26)23(20)31-16-18-9-4-2-5-10-18/h2-14,22H,15-17H2,1H3,(H,27,29)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 498.37 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 171104092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).