(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C13H24N4O9 — CID 122517059

IUPAC(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN[C@@H](CCCN=C(N)N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H16N4O2.C6H8O7/c1-10-5(6(12)13)3-2-4-11-7(8)9;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t5-;/m0./s1
InChIKeyIKRSOOFKIBPMNF-JEDNCBNOSA-N
MW380.35 g/mol
LogP-2.54
Rot. Bonds11

About (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 122517059) has the molecular formula C13H24N4O9 and a molecular weight of 380.35 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID122517059
Molecular FormulaC13H24N4O9
Molecular Weight380.35 g/mol
Exact Mass380.15
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN[C@@H](CCCN=C(N)N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H16N4O2.C6H8O7/c1-10-5(6(12)13)3-2-4-11-7(8)9;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t5-;/m0./s1
InChIKeyIKRSOOFKIBPMNF-JEDNCBNOSA-N
XLogP-2.54
TPSA245.86 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.35
LogP ≤ 5-2.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87222379
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 175006848
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174564034
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175772240
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid
CID 158220268

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 122517059) is (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CN[C@@H](CCCN=C(N)N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is IKRSOOFKIBPMNF-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H16N4O2.C6H8O7/c1-10-5(6(12)13)3-2-4-11-7(8)9;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t5-;/m0./s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 380.35 g/mol, XLogP of -2.54, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 122517059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).