(2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid

C9H18N2O3S3 — CID 10402443

IUPAC(2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid
SMILESCS(=O)CCCCNC(=S)SC[C@H](N)C(=O)O
InChIInChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)/t7-,17?/m0/s1
InChIKeyPUPMSTCTVNEOCX-ISJKBYAMSA-N
MW298.46 g/mol
LogP0.16
Rot. Bonds8

About (2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid

(2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid (PubChem CID 10402443) has the molecular formula C9H18N2O3S3 and a molecular weight of 298.46 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid
PubChem CID10402443
Molecular FormulaC9H18N2O3S3
Molecular Weight298.46 g/mol
Exact Mass298.05
IUPAC Name(2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid
SMILESCS(=O)CCCCNC(=S)SC[C@H](N)C(=O)O
InChIInChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)/t7-,17?/m0/s1
InChIKeyPUPMSTCTVNEOCX-ISJKBYAMSA-N
XLogP0.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
CID 86253910
benzyl N-(4-methylsulfinylbutyl)carbamodithioate
CID 11500431
4-methylsulfinylbutylthiourea
CID 72679285
4-methylsulfinylbutylcarbamodithioic acid
CID 126668836
piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid
CID 155514102
O-ethyl N-(4-methylsulfinylbutyl)carbamothioate
CID 87106440
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
CID 25180078
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide
CID 115751066
3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide
CID 113497132
(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid
CID 2817324

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid (CID 10402443) is (2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid is CS(=O)CCCCNC(=S)SC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid?
The InChIKey is PUPMSTCTVNEOCX-ISJKBYAMSA-N. The full InChI is InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)/t7-,17?/m0/s1.
What are the key properties of (2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid?
(2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid has a molecular weight of 298.46 g/mol, XLogP of 0.16, 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-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid is sourced from PubChem (CID 10402443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).