benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate

C25H23N3O4 — CID 10670243

IUPACbenzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1nc2ccccc2[nH]1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H23N3O4/c29-24(31-16-18-9-3-1-4-10-18)22(15-23-26-20-13-7-8-14-21(20)27-23)28-25(30)32-17-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,26,27)(H,28,30)/t22-/m1/s1
InChIKeyIEVMDWMHJBJNLE-JOCHJYFZSA-N
MW429.48 g/mol
LogP4.14
Rot. Bonds8

About benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate

benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 10670243) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID10670243
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Namebenzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1nc2ccccc2[nH]1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H23N3O4/c29-24(31-16-18-9-3-1-4-10-18)22(15-23-26-20-13-7-8-14-21(20)27-23)28-25(30)32-17-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,26,27)(H,28,30)/t22-/m1/s1
InChIKeyIEVMDWMHJBJNLE-JOCHJYFZSA-N
XLogP4.14
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
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
5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 18726066
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate
CID 20577728
benzyl N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]carbamate
CID 2065366
3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948320
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
CID 166177288
benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate
CID 55939947

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 10670243) is benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](Cc1nc2ccccc2[nH]1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is IEVMDWMHJBJNLE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3O4/c29-24(31-16-18-9-3-1-4-10-18)22(15-23-26-20-13-7-8-14-21(20)27-23)28-25(30)32-17-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,26,27)(H,28,30)/t22-/m1/s1.
What are the key properties of benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate?
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 429.48 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10670243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).