(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate

C23H34N2O4 — CID 157326736

IUPAC(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate
SMILESC[C@@H](O)[C@@H](N)c1ccccc1.C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21NO3.C9H13NO/c1-10(16)12(11-8-6-5-7-9-11)15-13(17)18-14(2,3)4;1-7(11)9(10)8-5-3-2-4-6-8/h5-10,12,16H,1-4H3,(H,15,17);2-7,9,11H,10H2,1H3/t10-,12-;7-,9-/m11/s1
InChIKeyBEUUOTMHEZXGCR-WAFMKBMOSA-N
MW402.54 g/mol
LogP3.70
Rot. Bonds5

About (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate

(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate (PubChem CID 157326736) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate
PubChem CID157326736
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate
SMILESC[C@@H](O)[C@@H](N)c1ccccc1.C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21NO3.C9H13NO/c1-10(16)12(11-8-6-5-7-9-11)15-13(17)18-14(2,3)4;1-7(11)9(10)8-5-3-2-4-6-8/h5-10,12,16H,1-4H3,(H,15,17);2-7,9,11H,10H2,1H3/t10-,12-;7-,9-/m11/s1
InChIKeyBEUUOTMHEZXGCR-WAFMKBMOSA-N
XLogP3.70
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-(1-amino-3-methyl-1-phenylbutan-2-yl)carbamate
CID 102537977
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56601828
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-(2-fluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 135034070
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate?
The IUPAC name of (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate (CID 157326736) is (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate.
What is the SMILES notation for (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate?
The canonical SMILES for (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate is C[C@@H](O)[C@@H](N)c1ccccc1.C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate?
The InChIKey is BEUUOTMHEZXGCR-WAFMKBMOSA-N. The full InChI is InChI=1S/C14H21NO3.C9H13NO/c1-10(16)12(11-8-6-5-7-9-11)15-13(17)18-14(2,3)4;1-7(11)9(10)8-5-3-2-4-6-8/h5-10,12,16H,1-4H3,(H,15,17);2-7,9,11H,10H2,1H3/t10-,12-;7-,9-/m11/s1.
What are the key properties of (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate?
(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate has a molecular weight of 402.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate is sourced from PubChem (CID 157326736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).