2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid

C45H75N10O28PS2 — CID 161022843

IUPAC2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid
SMILESCNC(=O)CC(CS)NC(=O)NC(CCC(=O)O)C(=O)O.CNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.CNC(=O)CCC(NC(=S)NC(CCC(=O)O)C(=O)O)C(=O)O.CNC(=O)CCP(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O8.C12H19N3O7S.C11H19N3O6S.C10H18NO7P/c2*1-13-8(16)4-2-6(10(19)20)14-12(23)15-7(11(21)22)3-5-9(17)18;1-12-8(15)4-6(5-21)13-11(20)14-7(10(18)19)2-3-9(16)17;1-11-8(12)4-5-19(17,18)6-7(10(15)16)2-3-9(13)14/h2*6-7H,2-5H2,1H3,(H,13,16)(H,17,18)(H,19,20)(H,21,22)(H2,14,15,23);6-7,21H,2-5H2,1H3,(H,12,15)(H,16,17)(H,18,19)(H2,13,14,20);7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyTYPHZJUBPBMKSS-UHFFFAOYSA-N
MW1299.24 g/mol
LogP-3.67
Rot. Bonds38

About 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 161022843) has the molecular formula C45H75N10O28PS2 and a molecular weight of 1299.24 g/mol. Its IUPAC name is 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid
PubChem CID161022843
Molecular FormulaC45H75N10O28PS2
Molecular Weight1299.24 g/mol
Exact Mass1298.39
IUPAC Name2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid
SMILESCNC(=O)CC(CS)NC(=O)NC(CCC(=O)O)C(=O)O.CNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.CNC(=O)CCC(NC(=S)NC(CCC(=O)O)C(=O)O)C(=O)O.CNC(=O)CCP(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O8.C12H19N3O7S.C11H19N3O6S.C10H18NO7P/c2*1-13-8(16)4-2-6(10(19)20)14-12(23)15-7(11(21)22)3-5-9(17)18;1-12-8(15)4-6(5-21)13-11(20)14-7(10(18)19)2-3-9(16)17;1-11-8(12)4-5-19(17,18)6-7(10(15)16)2-3-9(13)14/h2*6-7H,2-5H2,1H3,(H,13,16)(H,17,18)(H,19,20)(H,21,22)(H2,14,15,23);6-7,21H,2-5H2,1H3,(H,12,15)(H,16,17)(H,18,19)(H2,13,14,20);7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyTYPHZJUBPBMKSS-UHFFFAOYSA-N
XLogP-3.67
TPSA633.02 Ų
H-Bond Donors22
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.24
LogP ≤ 5-3.67
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid
CID 23629841
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 88884036
2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 25194351
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
2-(hexan-3-ylcarbamoylamino)pentanedioic acid
CID 62119711
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 90455527
(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
CID 161104290

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid (CID 161022843) is 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid is CNC(=O)CC(CS)NC(=O)NC(CCC(=O)O)C(=O)O.CNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.CNC(=O)CCC(NC(=S)NC(CCC(=O)O)C(=O)O)C(=O)O.CNC(=O)CCP(=O)(O)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid?
The InChIKey is TYPHZJUBPBMKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O8.C12H19N3O7S.C11H19N3O6S.C10H18NO7P/c2*1-13-8(16)4-2-6(10(19)20)14-12(23)15-7(11(21)22)3-5-9(17)18;1-12-8(15)4-6(5-21)13-11(20)14-7(10(18)19)2-3-9(16)17;1-11-8(12)4-5-19(17,18)6-7(10(15)16)2-3-9(13)14/h2*6-7H,2-5H2,1H3,(H,13,16)(H,17,18)(H,19,20)(H,21,22)(H2,14,15,23);6-7,21H,2-5H2,1H3,(H,12,15)(H,16,17)(H,18,19)(H2,13,14,20);7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 1299.24 g/mol, XLogP of -3.67, 38 rotatable bonds, 22 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamothioylamino]pentanedioic acid;2-[[1-carboxy-4-(methylamino)-4-oxobutyl]carbamoylamino]pentanedioic acid;2-[[hydroxy-[3-(methylamino)-3-oxopropyl]phosphoryl]methyl]pentanedioic acid;2-[[4-(methylamino)-4-oxo-1-sulfanylbutan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 161022843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).