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

C21H23N3O4 — CID 18142239

IUPACmethyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C21H23N3O4/c1-23-17-10-6-7-11-18(17)24(21(23)27)13-12-19(25)22-16(20(26)28-2)14-15-8-4-3-5-9-15/h3-11,16H,12-14H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyUHFTVCHAYWDCQE-INIZCTEOSA-N
MW381.43 g/mol
LogP1.63
Rot. Bonds7

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

methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 18142239) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
PubChem CID18142239
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C21H23N3O4/c1-23-17-10-6-7-11-18(17)24(21(23)27)13-12-19(25)22-16(20(26)28-2)14-15-8-4-3-5-9-15/h3-11,16H,12-14H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyUHFTVCHAYWDCQE-INIZCTEOSA-N
XLogP1.63
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
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
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-phenylethyl)propanamide
CID 16590260
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
N-(2-amino-1-cyclopropylethyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide;hydrochloride
CID 119615322
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate
CID 39723313
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate
CID 102262378

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate (CID 18142239) is methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCn1c(=O)n(C)c2ccccc21.
What is the InChIKey of methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is UHFTVCHAYWDCQE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-23-17-10-6-7-11-18(17)24(21(23)27)13-12-19(25)22-16(20(26)28-2)14-15-8-4-3-5-9-15/h3-11,16H,12-14H2,1-2H3,(H,22,25)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 381.43 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 18142239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).