2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid

C20H30N6O13S — CID 123949238

IUPAC2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
SMILESNC(CNC(=O)CCC(NC(=S)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C20H30N6O13S/c21-8(16(34)24-11(5-14(30)31)17(35)23-7-15(32)33)6-22-12(27)3-1-9(18(36)37)25-20(40)26-10(19(38)39)2-4-13(28)29/h8-11H,1-7,21H2,(H,22,27)(H,23,35)(H,24,34)(H,28,29)(H,30,31)(H,32,33)(H,36,37)(H,38,39)(H2,25,26,40)
InChIKeyGMCULQHTUQRKSO-UHFFFAOYSA-N
MW594.56 g/mol
LogP-4.39
Rot. Bonds19

About 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid

2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid (PubChem CID 123949238) has the molecular formula C20H30N6O13S and a molecular weight of 594.56 g/mol. Its IUPAC name is 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
PubChem CID123949238
Molecular FormulaC20H30N6O13S
Molecular Weight594.56 g/mol
Exact Mass594.16
IUPAC Name2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
SMILESNC(CNC(=O)CCC(NC(=S)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C20H30N6O13S/c21-8(16(34)24-11(5-14(30)31)17(35)23-7-15(32)33)6-22-12(27)3-1-9(18(36)37)25-20(40)26-10(19(38)39)2-4-13(28)29/h8-11H,1-7,21H2,(H,22,27)(H,23,35)(H,24,34)(H,28,29)(H,30,31)(H,32,33)(H,36,37)(H,38,39)(H2,25,26,40)
InChIKeyGMCULQHTUQRKSO-UHFFFAOYSA-N
XLogP-4.39
TPSA323.88 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 5-4.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid with MolForge

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Related Compounds

2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 90824849
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248567
4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18219463
4-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 22653382
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18252634
2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid
CID 18304437
4-[(2-amino-3-hydroxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18223886
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18311584
4-amino-5-[[1-[[1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19602387
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 54588479
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22706559

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?
The IUPAC name of 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid (CID 123949238) is 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?
The canonical SMILES for 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid is NC(CNC(=O)CCC(NC(=S)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?
The InChIKey is GMCULQHTUQRKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O13S/c21-8(16(34)24-11(5-14(30)31)17(35)23-7-15(32)33)6-22-12(27)3-1-9(18(36)37)25-20(40)26-10(19(38)39)2-4-13(28)29/h8-11H,1-7,21H2,(H,22,27)(H,23,35)(H,24,34)(H,28,29)(H,30,31)(H,32,33)(H,36,37)(H,38,39)(H2,25,26,40).
What are the key properties of 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?
2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid has a molecular weight of 594.56 g/mol, XLogP of -4.39, 19 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-amino-3-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid is sourced from PubChem (CID 123949238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).