(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid

C10H17NO2S — CID 106443598

IUPAC(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid
SMILESC#CCCCSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C10H17NO2S/c1-4-5-6-7-14-10(2,3)8(11)9(12)13/h1,8H,5-7,11H2,2-3H3,(H,12,13)/t8-/m0/s1
InChIKeyZJACSVZOZIEPIC-QMMMGPOBSA-N
MW215.32 g/mol
LogP1.32
Rot. Bonds6

About (2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid (PubChem CID 106443598) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid
PubChem CID106443598
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid
SMILESC#CCCCSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C10H17NO2S/c1-4-5-6-7-14-10(2,3)8(11)9(12)13/h1,8H,5-7,11H2,2-3H3,(H,12,13)/t8-/m0/s1
InChIKeyZJACSVZOZIEPIC-QMMMGPOBSA-N
XLogP1.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
CID 106443145
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 106443087
(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
CID 106443511
(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 106442436
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 106442429
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
(2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
CID 106442289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid (CID 106443598) is (2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid is C#CCCCSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid?
The InChIKey is ZJACSVZOZIEPIC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-4-5-6-7-14-10(2,3)8(11)9(12)13/h1,8H,5-7,11H2,2-3H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid?
(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid has a molecular weight of 215.32 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid is sourced from PubChem (CID 106443598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).