methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate

C30H27NO4 — CID 73441193

IUPACmethyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(c1ccccc1)(c1ccccc1)C(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H27NO4/c1-34-28(32)30(25-18-10-4-11-19-25,26-20-12-5-13-21-26)27(24-16-8-3-9-17-24)31-29(33)35-22-23-14-6-2-7-15-23/h2-21,27H,22H2,1H3,(H,31,33)
InChIKeyJETXMMSSAPEVQF-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.81
Rot. Bonds8

About methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate

methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 73441193) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID73441193
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Namemethyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(c1ccccc1)(c1ccccc1)C(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H27NO4/c1-34-28(32)30(25-18-10-4-11-19-25,26-20-12-5-13-21-26)27(24-16-8-3-9-17-24)31-29(33)35-22-23-14-6-2-7-15-23/h2-21,27H,22H2,1H3,(H,31,33)
InChIKeyJETXMMSSAPEVQF-UHFFFAOYSA-N
XLogP5.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate (CID 73441193) is methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(c1ccccc1)(c1ccccc1)C(NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JETXMMSSAPEVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c1-34-28(32)30(25-18-10-4-11-19-25,26-20-12-5-13-21-26)27(24-16-8-3-9-17-24)31-29(33)35-22-23-14-6-2-7-15-23/h2-21,27H,22H2,1H3,(H,31,33).
What are the key properties of methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate?
methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 465.55 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 73441193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).