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

C12H18N2O3 — CID 167060741

IUPAC[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
SMILESCN(C)C(O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C12H18N2O3/c1-14(2)11(15)10(13-12(16)17)8-9-6-4-3-5-7-9/h3-7,10-11,13,15H,8H2,1-2H3,(H,16,17)/t10-,11?/m0/s1
InChIKeyCDVATNAVUJJOMB-VUWPPUDQSA-N
MW238.29 g/mol
LogP0.75
Rot. Bonds5

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

[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid (PubChem CID 167060741) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
PubChem CID167060741
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
SMILESCN(C)C(O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C12H18N2O3/c1-14(2)11(15)10(13-12(16)17)8-9-6-4-3-5-7-9/h3-7,10-11,13,15H,8H2,1-2H3,(H,16,17)/t10-,11?/m0/s1
InChIKeyCDVATNAVUJJOMB-VUWPPUDQSA-N
XLogP0.75
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 22593860
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69072488
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68687987
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(4R)-1-amino-4-(dimethylamino)-1-oxo-5-phenylpentan-2-yl]carbamic acid
CID 139450680

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid (CID 167060741) is [(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid is CN(C)C(O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is CDVATNAVUJJOMB-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-14(2)11(15)10(13-12(16)17)8-9-6-4-3-5-7-9/h3-7,10-11,13,15H,8H2,1-2H3,(H,16,17)/t10-,11?/m0/s1.
What are the key properties of [(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid?
[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 238.29 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 167060741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).