3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid

C11H21N3O7 — CID 87503030

IUPAC3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid
SMILESNCCCC[C@H](N)C(=O)NCCC(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C9H19N3O3.C2H2O4/c10-5-2-1-3-7(11)9(15)12-6-4-8(13)14;3-1(4)2(5)6/h7H,1-6,10-11H2,(H,12,15)(H,13,14);(H,3,4)(H,5,6)/t7-;/m0./s1
InChIKeyXZBDHOMLASANJZ-FJXQXJEOSA-N
MW307.30 g/mol
LogP-1.81
Rot. Bonds8

About 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid

3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid (PubChem CID 87503030) has the molecular formula C11H21N3O7 and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid.

Molecular Properties

Compound Name3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid
PubChem CID87503030
Molecular FormulaC11H21N3O7
Molecular Weight307.30 g/mol
Exact Mass307.14
IUPAC Name3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid
SMILESNCCCC[C@H](N)C(=O)NCCC(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C9H19N3O3.C2H2O4/c10-5-2-1-3-7(11)9(15)12-6-4-8(13)14;3-1(4)2(5)6/h7H,1-6,10-11H2,(H,12,15)(H,13,14);(H,3,4)(H,5,6)/t7-;/m0./s1
InChIKeyXZBDHOMLASANJZ-FJXQXJEOSA-N
XLogP-1.81
TPSA193.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.30
LogP ≤ 5-1.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
CID 87503662
2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid
CID 174603133
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
3-[(6-acetamido-2-aminohexanoyl)amino]propanoic acid
CID 175463693
3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride
CID 18763805
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
5-(2,5-diaminopentanoylamino)pentanoic acid;dichloroplatinum
CID 144749170
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466
2,6-diamino-N-prop-2-ynylhexanamide
CID 118953139
magnesium;2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid;hydride
CID 174953341

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid?
The IUPAC name of 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid (CID 87503030) is 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid.
What is the SMILES notation for 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid?
The canonical SMILES for 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid is NCCCC[C@H](N)C(=O)NCCC(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid?
The InChIKey is XZBDHOMLASANJZ-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H19N3O3.C2H2O4/c10-5-2-1-3-7(11)9(15)12-6-4-8(13)14;3-1(4)2(5)6/h7H,1-6,10-11H2,(H,12,15)(H,13,14);(H,3,4)(H,5,6)/t7-;/m0./s1.
What are the key properties of 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid?
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid has a molecular weight of 307.30 g/mol, XLogP of -1.81, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid is sourced from PubChem (CID 87503030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).