methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate

C16H25NO3S — CID 116694848

IUPACmethyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate
SMILESCCNC(CCSC(C)CO)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-4-17-16(15(19)20-3,10-11-21-13(2)12-18)14-8-6-5-7-9-14/h5-9,13,17-18H,4,10-12H2,1-3H3
InChIKeyLDAHYHGBHBOZKH-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.17
Rot. Bonds9

About methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate

methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate (PubChem CID 116694848) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate
PubChem CID116694848
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Namemethyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate
SMILESCCNC(CCSC(C)CO)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-4-17-16(15(19)20-3,10-11-21-13(2)12-18)14-8-6-5-7-9-14/h5-9,13,17-18H,4,10-12H2,1-3H3
InChIKeyLDAHYHGBHBOZKH-UHFFFAOYSA-N
XLogP2.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694773
2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid
CID 116694462
ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate
CID 116694659
methyl 2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62364955
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
4-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanamide
CID 116694539
methyl 2-(ethylamino)-4-(oxetan-3-yloxy)-2-phenylbutanoate
CID 102607628
methyl 2-phenyl-2-(propan-2-ylamino)butanoate
CID 60786838
4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile
CID 116693472
2-(ethylamino)-4-methyl-2-phenylpentanoic acid
CID 43753793
methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62365289
methyl 4-methoxy-2-phenyl-2-(propan-2-ylamino)butanoate
CID 116694272

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate?
The IUPAC name of methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate (CID 116694848) is methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate.
What is the SMILES notation for methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate?
The canonical SMILES for methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate is CCNC(CCSC(C)CO)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate?
The InChIKey is LDAHYHGBHBOZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-17-16(15(19)20-3,10-11-21-13(2)12-18)14-8-6-5-7-9-14/h5-9,13,17-18H,4,10-12H2,1-3H3.
What are the key properties of methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate?
methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate has a molecular weight of 311.45 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate is sourced from PubChem (CID 116694848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).