tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C15H23NO3 — CID 66716676

IUPACtert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO3/c1-11(17)13(10-12-8-6-5-7-9-12)16(14(18)19)15(2,3)4/h5-9,11,13,17H,10H2,1-4H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyTULMLYSHRNRPQR-YPMHNXCESA-N
MW265.35 g/mol
LogP2.76
Rot. Bonds4

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

tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 66716676) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID66716676
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO3/c1-11(17)13(10-12-8-6-5-7-9-12)16(14(18)19)15(2,3)4/h5-9,11,13,17H,10H2,1-4H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyTULMLYSHRNRPQR-YPMHNXCESA-N
XLogP2.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.76
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
[(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-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
CID 91256407
tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69357615
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67430309
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methylbutyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360311
tert-butyl-[(2S,3S)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]carbamic acid
CID 69147968
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 90782476
tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69358517
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57366743

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 66716676) is tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is TULMLYSHRNRPQR-YPMHNXCESA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(17)13(10-12-8-6-5-7-9-12)16(14(18)19)15(2,3)4/h5-9,11,13,17H,10H2,1-4H3,(H,18,19)/t11-,13+/m1/s1.
What are the key properties of tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 265.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66716676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).