(2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid

C10H21NO4S — CID 106442618

IUPAC(2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid
SMILESCCOCC(O)CSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C10H21NO4S/c1-4-15-5-7(12)6-16-10(2,3)8(11)9(13)14/h7-8,12H,4-6,11H2,1-3H3,(H,13,14)/t7?,8-/m1/s1
InChIKeyCCEZXBKVJIQTSJ-BRFYHDHCSA-N
MW251.35 g/mol
LogP0.31
Rot. Bonds8

About (2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid

(2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid (PubChem CID 106442618) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid
PubChem CID106442618
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name(2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid
SMILESCCOCC(O)CSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C10H21NO4S/c1-4-15-5-7(12)6-16-10(2,3)8(11)9(13)14/h7-8,12H,4-6,11H2,1-3H3,(H,13,14)/t7?,8-/m1/s1
InChIKeyCCEZXBKVJIQTSJ-BRFYHDHCSA-N
XLogP0.31
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid
CID 105353371
1-(2-amino-2-methylpropyl)sulfanyl-3-ethoxypropan-2-ol
CID 66223596
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
5-ethoxy-2-ethoxycarbonyl-4-hydroxypentanoic acid
CID 103973534
(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid
CID 106443376

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid (CID 106442618) is (2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid is CCOCC(O)CSC(C)(C)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is CCEZXBKVJIQTSJ-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-4-15-5-7(12)6-16-10(2,3)8(11)9(13)14/h7-8,12H,4-6,11H2,1-3H3,(H,13,14)/t7?,8-/m1/s1.
What are the key properties of (2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid?
(2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 251.35 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106442618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).