(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

C16H25NO2S — CID 99729142

IUPAC(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1ccc(C)s1)[C@@H](C)CC
InChIInChI=1S/C16H25NO2S/c1-5-9-19-12-15(18)10-17(13(3)6-2)11-16-8-7-14(4)20-16/h1,7-8,13,15,18H,6,9-12H2,2-4H3/t13-,15+/m0/s1
InChIKeyBJYDSNDJZITGCK-DZGCQCFKSA-N
MW295.45 g/mol
LogP2.67
Rot. Bonds9

About (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 99729142) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID99729142
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1ccc(C)s1)[C@@H](C)CC
InChIInChI=1S/C16H25NO2S/c1-5-9-19-12-15(18)10-17(13(3)6-2)11-16-8-7-14(4)20-16/h1,7-8,13,15,18H,6,9-12H2,2-4H3/t13-,15+/m0/s1
InChIKeyBJYDSNDJZITGCK-DZGCQCFKSA-N
XLogP2.67
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol with MolForge

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Related Compounds

(2R)-1-[[(2R)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628431
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628517
(2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628428
1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol
CID 24713710
(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164699
(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93163679
1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol
CID 24714016
(2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93160945
1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46026206
(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162562
(2S)-1-(furan-2-ylmethoxy)-3-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 93163676
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164606

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 99729142) is (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(Cc1ccc(C)s1)[C@@H](C)CC.
What is the InChIKey of (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is BJYDSNDJZITGCK-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-9-19-12-15(18)10-17(13(3)6-2)11-16-8-7-14(4)20-16/h1,7-8,13,15,18H,6,9-12H2,2-4H3/t13-,15+/m0/s1.
What are the key properties of (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 295.45 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 99729142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).