benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate

C21H25N3O4 — CID 8965653

IUPACbenzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)c1ccc(CN(C)C(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O4/c1-15(23-21(27)28-14-17-7-5-4-6-8-17)20(26)24(3)13-16-9-11-18(12-10-16)19(25)22-2/h4-12,15H,13-14H2,1-3H3,(H,22,25)(H,23,27)/t15-/m0/s1
InChIKeyOMGWLASNKYOHSU-HNNXBMFYSA-N
MW383.45 g/mol
LogP2.32
Rot. Bonds7

About benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 8965653) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID8965653
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namebenzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)c1ccc(CN(C)C(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O4/c1-15(23-21(27)28-14-17-7-5-4-6-8-17)20(26)24(3)13-16-9-11-18(12-10-16)19(25)22-2/h4-12,15H,13-14H2,1-3H3,(H,22,25)(H,23,27)/t15-/m0/s1
InChIKeyOMGWLASNKYOHSU-HNNXBMFYSA-N
XLogP2.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide
CID 8965792
benzyl N-[(2R)-1-[methyl(3-phenylpropyl)amino]-1-oxopropan-2-yl]carbamate
CID 10360786
4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 54871424
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55942821
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate
CID 86588819
4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 114014417
pyridin-4-ylmethyl N-[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
CID 44543958
2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 134519580
N-methyl-4-[[methyl-[(2R)-2-phenoxybutanoyl]amino]methyl]benzamide
CID 8965470
(2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid
CID 135173034

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate (CID 8965653) is benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate is CNC(=O)c1ccc(CN(C)C(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OMGWLASNKYOHSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(23-21(27)28-14-17-7-5-4-6-8-17)20(26)24(3)13-16-9-11-18(12-10-16)19(25)22-2/h4-12,15H,13-14H2,1-3H3,(H,22,25)(H,23,27)/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 8965653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).