2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid

C18H32N4O10 — CID 145023152

IUPAC2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
SMILESCCCCNC(=O)CCCC(N)C(=O)O.O=C(O)CCC(NC(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O3.C8H12N2O7/c1-2-3-7-12-9(13)6-4-5-8(11)10(14)15;11-5(12)2-1-4(7(15)16)10-8(17)9-3-6(13)14/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15);4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H2,9,10,17)
InChIKeySHFWYSIZZQFWLW-UHFFFAOYSA-N
MW464.47 g/mol
LogP-0.83
Rot. Bonds15

About 2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid

2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid (PubChem CID 145023152) has the molecular formula C18H32N4O10 and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
PubChem CID145023152
Molecular FormulaC18H32N4O10
Molecular Weight464.47 g/mol
Exact Mass464.21
IUPAC Name2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
SMILESCCCCNC(=O)CCCC(N)C(=O)O.O=C(O)CCC(NC(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O3.C8H12N2O7/c1-2-3-7-12-9(13)6-4-5-8(11)10(14)15;11-5(12)2-1-4(7(15)16)10-8(17)9-3-6(13)14/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15);4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H2,9,10,17)
InChIKeySHFWYSIZZQFWLW-UHFFFAOYSA-N
XLogP-0.83
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 5-0.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
CID 11998372
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid?
The IUPAC name of 2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid (CID 145023152) is 2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for 2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid?
The canonical SMILES for 2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid is CCCCNC(=O)CCCC(N)C(=O)O.O=C(O)CCC(NC(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid?
The InChIKey is SHFWYSIZZQFWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3.C8H12N2O7/c1-2-3-7-12-9(13)6-4-5-8(11)10(14)15;11-5(12)2-1-4(7(15)16)10-8(17)9-3-6(13)14/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15);4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H2,9,10,17).
What are the key properties of 2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid?
2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid has a molecular weight of 464.47 g/mol, XLogP of -0.83, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(butylamino)-6-oxohexanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 145023152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).