(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid

C12H23N4O12P — CID 87696484

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)O.O=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H14N4O2.C6H9O10P/c7-4(5(11)12)2-1-3-10-6(8)9;7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t4-;/m0./s1
InChIKeyCGDKOMIGPIPLTF-WCCKRBBISA-N
MW446.31 g/mol
LogP-2.68
Rot. Bonds12

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid (PubChem CID 87696484) has the molecular formula C12H23N4O12P and a molecular weight of 446.31 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid
PubChem CID87696484
Molecular FormulaC12H23N4O12P
Molecular Weight446.31 g/mol
Exact Mass446.11
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)O.O=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H14N4O2.C6H9O10P/c7-4(5(11)12)2-1-3-10-6(8)9;7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t4-;/m0./s1
InChIKeyCGDKOMIGPIPLTF-WCCKRBBISA-N
XLogP-2.68
TPSA306.38 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 5-2.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic 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

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminoethyl dihydrogen phosphate
CID 138397398
trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate
CID 173326115
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22328371
CID 141048538
CID 141048538
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid (CID 87696484) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid is NC(N)=NCCC[C@H](N)C(=O)O.O=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CGDKOMIGPIPLTF-WCCKRBBISA-N. The full InChI is InChI=1S/C6H14N4O2.C6H9O10P/c7-4(5(11)12)2-1-3-10-6(8)9;7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid has a molecular weight of 446.31 g/mol, XLogP of -2.68, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87696484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).