(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol

C15H18F2N2OS — CID 68608123

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccs1
InChIInChI=1S/C15H18F2N2OS/c16-11-4-10(5-12(17)7-11)6-14(18)15(20)9-19-8-13-2-1-3-21-13/h1-5,7,14-15,19-20H,6,8-9,18H2/t14-,15+/m0/s1
InChIKeyQEWGJNGZYPVLBD-LSDHHAIUSA-N
MW312.38 g/mol
LogP2.05
Rot. Bonds7

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol (PubChem CID 68608123) has the molecular formula C15H18F2N2OS and a molecular weight of 312.38 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol
PubChem CID68608123
Molecular FormulaC15H18F2N2OS
Molecular Weight312.38 g/mol
Exact Mass312.11
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccs1
InChIInChI=1S/C15H18F2N2OS/c16-11-4-10(5-12(17)7-11)6-14(18)15(20)9-19-8-13-2-1-3-21-13/h1-5,7,14-15,19-20H,6,8-9,18H2/t14-,15+/m0/s1
InChIKeyQEWGJNGZYPVLBD-LSDHHAIUSA-N
XLogP2.05
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol (CID 68608123) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol is N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccs1.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol?
The InChIKey is QEWGJNGZYPVLBD-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H18F2N2OS/c16-11-4-10(5-12(17)7-11)6-14(18)15(20)9-19-8-13-2-1-3-21-13/h1-5,7,14-15,19-20H,6,8-9,18H2/t14-,15+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol has a molecular weight of 312.38 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(thiophen-2-ylmethylamino)butan-2-ol is sourced from PubChem (CID 68608123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).