[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C13H19NO4 — CID 69072488

IUPAC[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCCOC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C13H19NO4/c1-2-18-9-12(15)11(14-13(16)17)8-10-6-4-3-5-7-10/h3-7,11-12,14-15H,2,8-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyRJYRSIRHTNOIIW-NWDGAFQWSA-N
MW253.30 g/mol
LogP1.26
Rot. Bonds7

About [(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69072488) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID69072488
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCCOC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C13H19NO4/c1-2-18-9-12(15)11(14-13(16)17)8-10-6-4-3-5-7-10/h3-7,11-12,14-15H,2,8-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyRJYRSIRHTNOIIW-NWDGAFQWSA-N
XLogP1.26
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 167060741
ethyl N-(3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 91156636
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 68611585
[(2S,3R)-3-hydroxy-4-(3-methoxypropylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68608817
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68687987
[(2S,3S)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87741183
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 69072488) is [(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CCOC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is RJYRSIRHTNOIIW-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-18-9-12(15)11(14-13(16)17)8-10-6-4-3-5-7-10/h3-7,11-12,14-15H,2,8-9H2,1H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of [(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 253.30 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69072488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).