2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate

C28H39ClN4O9S — CID 144667428

IUPAC2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate
SMILESCCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.COC(=O)C(c1ccccc1Cl)N1CCC(SC)/C(=C\C=O)C1
InChIInChI=1S/C17H20ClNO3S.C11H19N3O6/c1-22-17(21)16(13-5-3-4-6-14(13)18)19-9-7-15(23-2)12(11-19)8-10-20;1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h3-6,8,10,15-16H,7,9,11H2,1-2H3;6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/b12-8-;
InChIKeySYSJCIKMTHHXRO-JCTPKUEWSA-N
MW643.16 g/mol
LogP1.39
Rot. Bonds14

About 2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate

2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate (PubChem CID 144667428) has the molecular formula C28H39ClN4O9S and a molecular weight of 643.16 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate
PubChem CID144667428
Molecular FormulaC28H39ClN4O9S
Molecular Weight643.16 g/mol
Exact Mass642.21
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate
SMILESCCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.COC(=O)C(c1ccccc1Cl)N1CCC(SC)/C(=C\C=O)C1
InChIInChI=1S/C17H20ClNO3S.C11H19N3O6/c1-22-17(21)16(13-5-3-4-6-14(13)18)19-9-7-15(23-2)12(11-19)8-10-20;1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h3-6,8,10,15-16H,7,9,11H2,1-2H3;6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/b12-8-;
InChIKeySYSJCIKMTHHXRO-JCTPKUEWSA-N
XLogP1.39
TPSA205.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.16
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate (CID 144667428) is 2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate is CCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.COC(=O)C(c1ccccc1Cl)N1CCC(SC)/C(=C\C=O)C1.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate?
The InChIKey is SYSJCIKMTHHXRO-JCTPKUEWSA-N. The full InChI is InChI=1S/C17H20ClNO3S.C11H19N3O6/c1-22-17(21)16(13-5-3-4-6-14(13)18)19-9-7-15(23-2)12(11-19)8-10-20;1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h3-6,8,10,15-16H,7,9,11H2,1-2H3;6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/b12-8-;.
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate?
2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate has a molecular weight of 643.16 g/mol, XLogP of 1.39, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;methyl 2-(2-chlorophenyl)-2-[(3Z)-4-methylsulfanyl-3-(2-oxoethylidene)piperidin-1-yl]acetate is sourced from PubChem (CID 144667428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).