benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate

C23H22ClNO2 — CID 176637453

IUPACbenzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate
SMILESO=C(N[C@H](CCl)Cc1ccc(-c2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C23H22ClNO2/c24-16-22(25-23(26)27-17-19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,25,26)/t22-/m0/s1
InChIKeyDEUHSAWXQNTQAU-QFIPXVFZSA-N
MW379.89 g/mol
LogP5.43
Rot. Bonds7

About benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate

benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate (PubChem CID 176637453) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate
PubChem CID176637453
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Namebenzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate
SMILESO=C(N[C@H](CCl)Cc1ccc(-c2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C23H22ClNO2/c24-16-22(25-23(26)27-17-19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,25,26)/t22-/m0/s1
InChIKeyDEUHSAWXQNTQAU-QFIPXVFZSA-N
XLogP5.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
benzyl N-[(2S)-1-chlorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 11337603
benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 85273603
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 98005835
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate (CID 176637453) is benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate is O=C(N[C@H](CCl)Cc1ccc(-c2ccccc2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate?
The InChIKey is DEUHSAWXQNTQAU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22ClNO2/c24-16-22(25-23(26)27-17-19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,25,26)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate?
benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate has a molecular weight of 379.89 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 176637453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).