methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate

C20H21N3O3 — CID 25350540

IUPACmethyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O3/c1-26-20(25)17(13-14-7-3-2-4-8-14)23-19(24)12-11-18-21-15-9-5-6-10-16(15)22-18/h2-10,17H,11-13H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKeyMFZFFBTXRQWKBM-KRWDZBQOSA-N
MW351.41 g/mol
LogP2.40
Rot. Bonds7

About methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate

methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 25350540) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
PubChem CID25350540
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O3/c1-26-20(25)17(13-14-7-3-2-4-8-14)23-19(24)12-11-18-21-15-9-5-6-10-16(15)22-18/h2-10,17H,11-13H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKeyMFZFFBTXRQWKBM-KRWDZBQOSA-N
XLogP2.40
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate
CID 95065188
(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 61136264
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43353591
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium
CID 6923317
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate (CID 25350540) is methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is MFZFFBTXRQWKBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-26-20(25)17(13-14-7-3-2-4-8-14)23-19(24)12-11-18-21-15-9-5-6-10-16(15)22-18/h2-10,17H,11-13H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 351.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 25350540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).