(2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid

C15H31N3O8S4 — CID 174889965

IUPAC(2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(N)C(=O)O.CSCC([C@H](N)C(=O)O)S(=O)C(CSC)[C@H](N)C(=O)O
InChIInChI=1S/C10H20N2O5S3.C5H11NO3S/c1-18-3-5(7(11)9(13)14)20(17)6(4-19-2)8(12)10(15)16;1-10(9)3-2-4(6)5(7)8/h5-8H,3-4,11-12H2,1-2H3,(H,13,14)(H,15,16);4H,2-3,6H2,1H3,(H,7,8)/t5?,6?,7-,8-,20?;/m0./s1
InChIKeyWBJTXLABAYUDQI-YNIFPYGGSA-N
MW509.69 g/mol
LogP-1.81
Rot. Bonds14

About (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid

(2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid (PubChem CID 174889965) has the molecular formula C15H31N3O8S4 and a molecular weight of 509.69 g/mol. Its IUPAC name is (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid
PubChem CID174889965
Molecular FormulaC15H31N3O8S4
Molecular Weight509.69 g/mol
Exact Mass509.10
IUPAC Name(2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(N)C(=O)O.CSCC([C@H](N)C(=O)O)S(=O)C(CSC)[C@H](N)C(=O)O
InChIInChI=1S/C10H20N2O5S3.C5H11NO3S/c1-18-3-5(7(11)9(13)14)20(17)6(4-19-2)8(12)10(15)16;1-10(9)3-2-4(6)5(7)8/h5-8H,3-4,11-12H2,1-2H3,(H,13,14)(H,15,16);4H,2-3,6H2,1H3,(H,7,8)/t5?,6?,7-,8-,20?;/m0./s1
InChIKeyWBJTXLABAYUDQI-YNIFPYGGSA-N
XLogP-1.81
TPSA224.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 5-1.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-4-methylsulfinylbutanoic acid;butanoic acid;hydroxysulfanylmethane
CID 88801630
(2S)-2-aminohexanoic acid;(2S)-2-amino-4-methylsulfinylbutanoic acid
CID 90017502
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 87262145
CID 175004048
CID 175004048
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid (CID 174889965) is (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid is CS(=O)CCC(N)C(=O)O.CSCC([C@H](N)C(=O)O)S(=O)C(CSC)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid?
The InChIKey is WBJTXLABAYUDQI-YNIFPYGGSA-N. The full InChI is InChI=1S/C10H20N2O5S3.C5H11NO3S/c1-18-3-5(7(11)9(13)14)20(17)6(4-19-2)8(12)10(15)16;1-10(9)3-2-4(6)5(7)8/h5-8H,3-4,11-12H2,1-2H3,(H,13,14)(H,15,16);4H,2-3,6H2,1H3,(H,7,8)/t5?,6?,7-,8-,20?;/m0./s1.
What are the key properties of (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid?
(2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid has a molecular weight of 509.69 g/mol, XLogP of -1.81, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(1R)-1-amino-1-carboxy-3-methylsulfanylpropan-2-yl]sulfinyl-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 174889965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).