1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea

C17H22N2O2S — CID 94755950

IUPAC1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
SMILESC[C@H](Cc1ccsc1)NC(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-13(9-15-7-8-22-12-15)18-17(21)19-16(11-20)10-14-5-3-2-4-6-14/h2-8,12-13,16,20H,9-11H2,1H3,(H2,18,19,21)/t13-,16+/m1/s1
InChIKeyNMGIJHVEIVGHMG-CJNGLKHVSA-N
MW318.44 g/mol
LogP2.58
Rot. Bonds7

About 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea

1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea (PubChem CID 94755950) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
PubChem CID94755950
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
SMILESC[C@H](Cc1ccsc1)NC(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-13(9-15-7-8-22-12-15)18-17(21)19-16(11-20)10-14-5-3-2-4-6-14/h2-8,12-13,16,20H,9-11H2,1H3,(H2,18,19,21)/t13-,16+/m1/s1
InChIKeyNMGIJHVEIVGHMG-CJNGLKHVSA-N
XLogP2.58
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 61475780
2-(1-thiophen-3-ylpropan-2-ylamino)propane-1,3-diol
CID 115724134
(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61475692
2-(1-thiophen-3-ylpropan-2-ylcarbamoyl)benzoic acid
CID 61475052
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea
CID 135214089
2-hydroxy-3-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 66165511
2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate
CID 68854928
2-[[2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61475979
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 99697867
(2S)-2-amino-3-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 61474644
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838978

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea?
The IUPAC name of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea (CID 94755950) is 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea is C[C@H](Cc1ccsc1)NC(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea?
The InChIKey is NMGIJHVEIVGHMG-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-13(9-15-7-8-22-12-15)18-17(21)19-16(11-20)10-14-5-3-2-4-6-14/h2-8,12-13,16,20H,9-11H2,1H3,(H2,18,19,21)/t13-,16+/m1/s1.
What are the key properties of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea?
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea has a molecular weight of 318.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea is sourced from PubChem (CID 94755950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).