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

C14H21NO3 — CID 68898508

IUPACtert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CO)Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)15(13(17)18)12(10-16)9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyGFGILQQQJPGMRG-LBPRGKRZSA-N
MW251.33 g/mol
LogP2.37
Rot. Bonds4

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

tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid (PubChem CID 68898508) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
PubChem CID68898508
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CO)Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)15(13(17)18)12(10-16)9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyGFGILQQQJPGMRG-LBPRGKRZSA-N
XLogP2.37
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
CID 67066068
tert-butyl-[5-[2-(hydroxymethyl)phenyl]-1-phenylpentan-2-yl]carbamic acid
CID 71269237
tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215983
tert-butyl-[1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215966
tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67430309
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 45101145
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-N-methyl-2-phenylacetamide
CID 2106709
[(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
tert-butyl-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
tert-butyl-[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68573466

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid (CID 68898508) is tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CO)Cc1ccccc1.
What is the InChIKey of tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is GFGILQQQJPGMRG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)15(13(17)18)12(10-16)9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 251.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 68898508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).