2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid

C21H32N6O22S3 — CID 140912125

IUPAC2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid
SMILESNC(CC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)NC(CC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)NC(CC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H32N6O22S3/c22-7(1-13(28)23-10(19(35)36)4-50(41,42)43)16(31)26-8(2-14(29)24-11(20(37)38)5-51(44,45)46)17(32)27-9(18(33)34)3-15(30)25-12(21(39)40)6-52(47,48)49/h7-12H,1-6,22H2,(H,23,28)(H,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKeyRHOJECKZQPIXPG-UHFFFAOYSA-N
MW816.71 g/mol
LogP-8.09
Rot. Bonds23

About 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid

2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid (PubChem CID 140912125) has the molecular formula C21H32N6O22S3 and a molecular weight of 816.71 g/mol. Its IUPAC name is 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid
PubChem CID140912125
Molecular FormulaC21H32N6O22S3
Molecular Weight816.71 g/mol
Exact Mass816.07
IUPAC Name2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid
SMILESNC(CC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)NC(CC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)NC(CC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H32N6O22S3/c22-7(1-13(28)23-10(19(35)36)4-50(41,42)43)16(31)26-8(2-14(29)24-11(20(37)38)5-51(44,45)46)17(32)27-9(18(33)34)3-15(30)25-12(21(39)40)6-52(47,48)49/h7-12H,1-6,22H2,(H,23,28)(H,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKeyRHOJECKZQPIXPG-UHFFFAOYSA-N
XLogP-8.09
TPSA483.83 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.71
LogP ≤ 5-8.09
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
CID 59864038
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
[[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid
CID 140912128
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 25002196
4-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22653337
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 52950605
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18248164
4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652123
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 101180050
2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid
CID 16755677

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid (CID 140912125) is 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid is NC(CC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)NC(CC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)NC(CC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid?
The InChIKey is RHOJECKZQPIXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O22S3/c22-7(1-13(28)23-10(19(35)36)4-50(41,42)43)16(31)26-8(2-14(29)24-11(20(37)38)5-51(44,45)46)17(32)27-9(18(33)34)3-15(30)25-12(21(39)40)6-52(47,48)49/h7-12H,1-6,22H2,(H,23,28)(H,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49).
What are the key properties of 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid?
2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid has a molecular weight of 816.71 g/mol, XLogP of -8.09, 23 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 140912125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).