tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C18H28N2O4 — CID 101201490

IUPACtert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C18H28N2O4/c1-12(2)15(20-17(23)24-18(3,4)5)16(22)19-14(11-21)13-9-7-6-8-10-13/h6-10,12,14-15,21H,11H2,1-5H3,(H,19,22)(H,20,23)/t14-,15+/m1/s1
InChIKeyHPWMDECGGBAKGS-CABCVRRESA-N
MW336.43 g/mol
LogP2.39
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 101201490) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID101201490
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C18H28N2O4/c1-12(2)15(20-17(23)24-18(3,4)5)16(22)19-14(11-21)13-9-7-6-8-10-13/h6-10,12,14-15,21H,11H2,1-5H3,(H,19,22)(H,20,23)/t14-,15+/m1/s1
InChIKeyHPWMDECGGBAKGS-CABCVRRESA-N
XLogP2.39
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336347
prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336346
tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56601828
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate
CID 132545120
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
tert-butyl N-[1-[[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164672848
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
tert-butyl N-[1-[[(2S)-1-diphenylphosphanyl-3,3-dimethylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164673101

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 101201490) is tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HPWMDECGGBAKGS-CABCVRRESA-N. The full InChI is InChI=1S/C18H28N2O4/c1-12(2)15(20-17(23)24-18(3,4)5)16(22)19-14(11-21)13-9-7-6-8-10-13/h6-10,12,14-15,21H,11H2,1-5H3,(H,19,22)(H,20,23)/t14-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 336.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 101201490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).