(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate

C32H29NO6 — CID 70494708

IUPAC(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO6/c1-23(33-32(36)37-22-24-14-6-2-7-15-24)30(34)39-29(27-20-12-5-13-21-27)31(35)38-28(25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-21,23,28-29H,22H2,1H3,(H,33,36)/t23-,29?/m0/s1
InChIKeyJTPWPXLOUSBCFP-QASNXKAYSA-N
MW523.59 g/mol
LogP5.92
Rot. Bonds10

About (2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate

(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 70494708) has the molecular formula C32H29NO6 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID70494708
Molecular FormulaC32H29NO6
Molecular Weight523.59 g/mol
Exact Mass523.20
IUPAC Name(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO6/c1-23(33-32(36)37-22-24-14-6-2-7-15-24)30(34)39-29(27-20-12-5-13-21-27)31(35)38-28(25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-21,23,28-29H,22H2,1H3,(H,33,36)/t23-,29?/m0/s1
InChIKeyJTPWPXLOUSBCFP-QASNXKAYSA-N
XLogP5.92
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 102057605
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
(2R)-2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid
CID 102092850
2-phenyl-2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylacetic acid
CID 10430785
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755

Frequently Asked Questions

What is the IUPAC name of (2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate (CID 70494708) is (2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JTPWPXLOUSBCFP-QASNXKAYSA-N. The full InChI is InChI=1S/C32H29NO6/c1-23(33-32(36)37-22-24-14-6-2-7-15-24)30(34)39-29(27-20-12-5-13-21-27)31(35)38-28(25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-21,23,28-29H,22H2,1H3,(H,33,36)/t23-,29?/m0/s1.
What are the key properties of (2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 523.59 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 70494708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).