(2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid

C9H15NO5S2 — CID 54045483

IUPAC(2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid
SMILESCOC(=O)CC(CS)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C9H15NO5S2/c1-15-7(11)2-5(3-16)8(12)10-6(4-17)9(13)14/h5-6,16-17H,2-4H2,1H3,(H,10,12)(H,13,14)/t5?,6-/m0/s1
InChIKeyLPGNUWNDCGVADQ-GDVGLLTNSA-N
MW281.35 g/mol
LogP-0.41
Rot. Bonds7

About (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 54045483) has the molecular formula C9H15NO5S2 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID54045483
Molecular FormulaC9H15NO5S2
Molecular Weight281.35 g/mol
Exact Mass281.04
IUPAC Name(2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid
SMILESCOC(=O)CC(CS)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C9H15NO5S2/c1-15-7(11)2-5(3-16)8(12)10-6(4-17)9(13)14/h5-6,16-17H,2-4H2,1H3,(H,10,12)(H,13,14)/t5?,6-/m0/s1
InChIKeyLPGNUWNDCGVADQ-GDVGLLTNSA-N
XLogP-0.41
TPSA92.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
methyl 3,4-bis(sulfanyl)butanoate
CID 91340238
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18218972
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 22652919
(2S)-2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307482
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145458879
2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
CID 18218245
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
(2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 175033628
CID 58386233
CID 58386233

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid (CID 54045483) is (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid is COC(=O)CC(CS)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is LPGNUWNDCGVADQ-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H15NO5S2/c1-15-7(11)2-5(3-16)8(12)10-6(4-17)9(13)14/h5-6,16-17H,2-4H2,1H3,(H,10,12)(H,13,14)/t5?,6-/m0/s1.
What are the key properties of (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 281.35 g/mol, XLogP of -0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 54045483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).