[(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid

C23H30N2O3 — CID 67313911

IUPAC[(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid
SMILESC[C@@H](c1ccc(C(=O)CN(C)Cc2ccccc2)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H30N2O3/c1-17(25(22(27)28)23(2,3)4)19-11-13-20(14-12-19)21(26)16-24(5)15-18-9-7-6-8-10-18/h6-14,17H,15-16H2,1-5H3,(H,27,28)/t17-/m0/s1
InChIKeyAYANYOCHXKWYJK-KRWDZBQOSA-N
MW382.50 g/mol
LogP4.84
Rot. Bonds7

About [(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid

[(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid (PubChem CID 67313911) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid
PubChem CID67313911
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid
SMILESC[C@@H](c1ccc(C(=O)CN(C)Cc2ccccc2)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H30N2O3/c1-17(25(22(27)28)23(2,3)4)19-11-13-20(14-12-19)21(26)16-24(5)15-18-9-7-6-8-10-18/h6-14,17H,15-16H2,1-5H3,(H,27,28)/t17-/m0/s1
InChIKeyAYANYOCHXKWYJK-KRWDZBQOSA-N
XLogP4.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[benzyl(methyl)amino]acetyl]benzonitrile
CID 60679544
tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 67404412
2-[benzyl(methyl)amino]-1-thiophen-3-ylethanone
CID 10658035
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
2-[benzyl(methyl)amino]-1-(4-fluoro-3-methylphenyl)ethanone
CID 71497148
3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
CID 82136248
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
tert-butyl-[(2R)-1-oxo-1-phenylpropan-2-yl]carbamic acid
CID 118294491
2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
(2S)-3-[benzyl(methyl)amino]-2-methyl-1-phenylpropan-1-one
CID 94514227
4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride
CID 52997459
2-[benzyl(methyl)amino]acetyl chloride
CID 39254606

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid?
The IUPAC name of [(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid (CID 67313911) is [(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid is C[C@@H](c1ccc(C(=O)CN(C)Cc2ccccc2)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid?
The InChIKey is AYANYOCHXKWYJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-17(25(22(27)28)23(2,3)4)19-11-13-20(14-12-19)21(26)16-24(5)15-18-9-7-6-8-10-18/h6-14,17H,15-16H2,1-5H3,(H,27,28)/t17-/m0/s1.
What are the key properties of [(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid?
[(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid has a molecular weight of 382.50 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67313911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).