tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid

C16H24N2O3 — CID 67430309

IUPACtert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCN(C)C(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-16(2,3)18(15(20)21)13(14(19)17(4)5)11-12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3,(H,20,21)/t13-/m0/s1
InChIKeyDMNWPAABMQKMLB-ZDUSSCGKSA-N
MW292.38 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid

tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 67430309) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID67430309
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCN(C)C(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-16(2,3)18(15(20)21)13(14(19)17(4)5)11-12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3,(H,20,21)/t13-/m0/s1
InChIKeyDMNWPAABMQKMLB-ZDUSSCGKSA-N
XLogP2.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
CID 118037654
[(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
CID 118037797
tert-butyl-[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68573466
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
2-hydroxy-N,N-dimethyl-3-phenylpropanamide
CID 18771503
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57367540
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid
CID 139971976

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 67430309) is tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid is CN(C)C(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is DMNWPAABMQKMLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)18(15(20)21)13(14(19)17(4)5)11-12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3,(H,20,21)/t13-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 292.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 67430309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).