4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid

C12H21N3O6 — CID 144662946

IUPAC4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCCCCNC(=O)NCC(=O)O
InChIInChI=1S/C12H21N3O6/c16-9(4-5-10(17)18)13-6-2-1-3-7-14-12(21)15-8-11(19)20/h1-8H2,(H,13,16)(H,17,18)(H,19,20)(H2,14,15,21)
InChIKeyLZHJCUKWTDVOHI-UHFFFAOYSA-N
MW303.31 g/mol
LogP-0.48
Rot. Bonds11

About 4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid

4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid (PubChem CID 144662946) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid
PubChem CID144662946
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCCCCNC(=O)NCC(=O)O
InChIInChI=1S/C12H21N3O6/c16-9(4-5-10(17)18)13-6-2-1-3-7-14-12(21)15-8-11(19)20/h1-8H2,(H,13,16)(H,17,18)(H,19,20)(H2,14,15,21)
InChIKeyLZHJCUKWTDVOHI-UHFFFAOYSA-N
XLogP-0.48
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 89444985
4-(6-hydroxyhexylamino)-4-oxobutanoic acid
CID 82675255
2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid
CID 90973435
2-(heptylcarbamoylamino)acetic acid
CID 43129060
4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
7-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]heptanoic acid
CID 61202867
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
4-[5-(methylamino)pentylamino]-4-oxobutanoic acid;yttrium
CID 59926153
2-[[2-[(5-amino-5-oxopentyl)carbamoylamino]acetyl]amino]acetic acid
CID 114162453
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762

Frequently Asked Questions

What is the IUPAC name of 4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid (CID 144662946) is 4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCCCCNC(=O)NCC(=O)O.
What is the InChIKey of 4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid?
The InChIKey is LZHJCUKWTDVOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c16-9(4-5-10(17)18)13-6-2-1-3-7-14-12(21)15-8-11(19)20/h1-8H2,(H,13,16)(H,17,18)(H,19,20)(H2,14,15,21).
What are the key properties of 4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid?
4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid has a molecular weight of 303.31 g/mol, XLogP of -0.48, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid is sourced from PubChem (CID 144662946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).