[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate

C23H31N3O3 — CID 139568826

IUPAC[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate
SMILESCc1cc(C(N)=O)cc(C)c1C[C@@H](CNC(=O)O[C@@H](C)c1ccccc1)N(C)C
InChIInChI=1S/C23H31N3O3/c1-15-11-19(22(24)27)12-16(2)21(15)13-20(26(4)5)14-25-23(28)29-17(3)18-9-7-6-8-10-18/h6-12,17,20H,13-14H2,1-5H3,(H2,24,27)(H,25,28)/t17-,20-/m0/s1
InChIKeyVBBZQXWNZXPLGB-PXNSSMCTSA-N
MW397.52 g/mol
LogP3.36
Rot. Bonds8

About [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate

[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate (PubChem CID 139568826) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate
PubChem CID139568826
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate
SMILESCc1cc(C(N)=O)cc(C)c1C[C@@H](CNC(=O)O[C@@H](C)c1ccccc1)N(C)C
InChIInChI=1S/C23H31N3O3/c1-15-11-19(22(24)27)12-16(2)21(15)13-20(26(4)5)14-25-23(28)29-17(3)18-9-7-6-8-10-18/h6-12,17,20H,13-14H2,1-5H3,(H2,24,27)(H,25,28)/t17-,20-/m0/s1
InChIKeyVBBZQXWNZXPLGB-PXNSSMCTSA-N
XLogP3.36
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 139568807
4-[2-(dimethylamino)-3-[(4-methyl-3-phenylpentanoyl)amino]propyl]-3,5-dimethylbenzamide
CID 174218367
[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 139569137
4-[2-(dimethylamino)-3-[[2-(N-propan-2-ylanilino)acetyl]amino]propyl]-3,5-dimethylbenzamide
CID 139569061
4-[(2S)-3-[[(3S)-3-cyclopropyl-3-phenylpropanoyl]amino]-2-(dimethylamino)propyl]-3,5-dimethylbenzamide;4-[(2S)-3-[[(3R)-3-cyclopropyl-3-phenylpropanoyl]amino]-2-(dimethylamino)propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-phenylhexanoyl]amino]propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 167626677
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide
CID 139568810
4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
CID 139568835
[(1S)-1-phenylethyl] N-(aminomethoxy)carbamate
CID 139568949
3-chloro-4-[2-(dimethylamino)-3-[(4-methyl-3-phenylpentanoyl)amino]propyl]benzamide
CID 175526077
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide
CID 165405406
1-phenylethyl N-carbamoylcarbamate
CID 3027881
1-phenylethyl N-prop-2-enylcarbamate
CID 67912904

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate?
The IUPAC name of [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate (CID 139568826) is [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate?
The canonical SMILES for [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate is Cc1cc(C(N)=O)cc(C)c1C[C@@H](CNC(=O)O[C@@H](C)c1ccccc1)N(C)C.
What is the InChIKey of [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate?
The InChIKey is VBBZQXWNZXPLGB-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-15-11-19(22(24)27)12-16(2)21(15)13-20(26(4)5)14-25-23(28)29-17(3)18-9-7-6-8-10-18/h6-12,17,20H,13-14H2,1-5H3,(H2,24,27)(H,25,28)/t17-,20-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate?
[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 139568826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).