(3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C22H25NO5 — CID 25193791

IUPAC(3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC1(COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)COC1
InChIInChI=1S/C22H25NO5/c1-22(14-26-15-22)16-28-20(24)19(12-17-8-4-2-5-9-17)23-21(25)27-13-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyCUFASLRYCNDDSR-IBGZPJMESA-N
MW383.44 g/mol
LogP3.10
Rot. Bonds8

About (3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

(3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 25193791) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID25193791
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC1(COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)COC1
InChIInChI=1S/C22H25NO5/c1-22(14-26-15-22)16-28-20(24)19(12-17-8-4-2-5-9-17)23-21(25)27-13-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyCUFASLRYCNDDSR-IBGZPJMESA-N
XLogP3.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate
CID 59217778
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 25193791) is (3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is CC1(COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is CUFASLRYCNDDSR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(14-26-15-22)16-28-20(24)19(12-17-8-4-2-5-9-17)23-21(25)27-13-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
(3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 383.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 25193791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).