2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid

C14H27N3O8 — CID 155315135

IUPAC2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid
SMILESCNCC(=O)O.NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O6.C3H7NO2/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15;1-4-2-3(5)6/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19);4H,2H2,1H3,(H,5,6)
InChIKeyLFXIVIMTAFNVDO-UHFFFAOYSA-N
MW365.38 g/mol
LogP-1.23
Rot. Bonds13

About 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid

2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid (PubChem CID 155315135) has the molecular formula C14H27N3O8 and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid.

Molecular Properties

Compound Name2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid
PubChem CID155315135
Molecular FormulaC14H27N3O8
Molecular Weight365.38 g/mol
Exact Mass365.18
IUPAC Name2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid
SMILESCNCC(=O)O.NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O6.C3H7NO2/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15;1-4-2-3(5)6/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19);4H,2H2,1H3,(H,5,6)
InChIKeyLFXIVIMTAFNVDO-UHFFFAOYSA-N
XLogP-1.23
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 5-1.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid
CID 175197750
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
CID 175804889
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid?
The IUPAC name of 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid (CID 155315135) is 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid.
What is the SMILES notation for 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid?
The canonical SMILES for 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid is CNCC(=O)O.NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid?
The InChIKey is LFXIVIMTAFNVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6.C3H7NO2/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15;1-4-2-3(5)6/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19);4H,2H2,1H3,(H,5,6).
What are the key properties of 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid?
2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid has a molecular weight of 365.38 g/mol, XLogP of -1.23, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid is sourced from PubChem (CID 155315135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).