5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate

C19H36N2O10S — CID 144706112

IUPAC5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate
SMILESCC.CO.COC(=O)C(C)CC=O.O=C(O)CCCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C10H16N2O6S.C6H10O3.C2H6.CH4O/c13-7(2-1-3-8(14)15)12-6(5-19)10(18)11-4-9(16)17;1-5(3-4-7)6(8)9-2;2*1-2/h6,19H,1-5H2,(H,11,18)(H,12,13)(H,14,15)(H,16,17);4-5H,3H2,1-2H3;1-2H3;2H,1H3
InChIKeyBOXVMWPCPYZLJO-UHFFFAOYSA-N
MW484.57 g/mol
LogP-0.12
Rot. Bonds12

About 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate

5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate (PubChem CID 144706112) has the molecular formula C19H36N2O10S and a molecular weight of 484.57 g/mol. Its IUPAC name is 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate
PubChem CID144706112
Molecular FormulaC19H36N2O10S
Molecular Weight484.57 g/mol
Exact Mass484.21
IUPAC Name5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate
SMILESCC.CO.COC(=O)C(C)CC=O.O=C(O)CCCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C10H16N2O6S.C6H10O3.C2H6.CH4O/c13-7(2-1-3-8(14)15)12-6(5-19)10(18)11-4-9(16)17;1-5(3-4-7)6(8)9-2;2*1-2/h6,19H,1-5H2,(H,11,18)(H,12,13)(H,14,15)(H,16,17);4-5H,3H2,1-2H3;1-2H3;2H,1H3
InChIKeyBOXVMWPCPYZLJO-UHFFFAOYSA-N
XLogP-0.12
TPSA196.40 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 168976058
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 129191219
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 90412230
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;formamide
CID 160843323
(2S)-2-amino-6-[[(2R)-1-(carboxymethyl(15N)amino)-1-oxo-3-sulfanyl(313C)propan-2-yl]amino]-6-oxohexanoic acid
CID 23254425
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 157487593
CID 157487593
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate?
The IUPAC name of 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate (CID 144706112) is 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate.
What is the SMILES notation for 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate?
The canonical SMILES for 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate is CC.CO.COC(=O)C(C)CC=O.O=C(O)CCCC(=O)NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate?
The InChIKey is BOXVMWPCPYZLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6S.C6H10O3.C2H6.CH4O/c13-7(2-1-3-8(14)15)12-6(5-19)10(18)11-4-9(16)17;1-5(3-4-7)6(8)9-2;2*1-2/h6,19H,1-5H2,(H,11,18)(H,12,13)(H,14,15)(H,16,17);4-5H,3H2,1-2H3;1-2H3;2H,1H3.
What are the key properties of 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate?
5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate has a molecular weight of 484.57 g/mol, XLogP of -0.12, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate is sourced from PubChem (CID 144706112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).