(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C8H20N4O8P2 — CID 25153759

IUPAC(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N4O8P2/c9-8(10)11-3-1-2-6(7(13)14)12(4-21(15,16)17)5-22(18,19)20/h6H,1-5H2,(H,13,14)(H4,9,10,11)(H2,15,16,17)(H2,18,19,20)/t6-/m0/s1
InChIKeyLJEKXMPODXXXSE-LURJTMIESA-N
MW362.22 g/mol
LogP-1.93
Rot. Bonds10

About (2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 25153759) has the molecular formula C8H20N4O8P2 and a molecular weight of 362.22 g/mol. Its IUPAC name is (2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID25153759
Molecular FormulaC8H20N4O8P2
Molecular Weight362.22 g/mol
Exact Mass362.08
IUPAC Name(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N4O8P2/c9-8(10)11-3-1-2-6(7(13)14)12(4-21(15,16)17)5-22(18,19)20/h6H,1-5H2,(H,13,14)(H4,9,10,11)(H2,15,16,17)(H2,18,19,20)/t6-/m0/s1
InChIKeyLJEKXMPODXXXSE-LURJTMIESA-N
XLogP-1.93
TPSA220.00 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.22
LogP ≤ 5-1.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87394286
5-(diaminomethylideneamino)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanoic acid
CID 87477675
(2R)-6-(diaminomethylideneamino)-2-(diethylamino)hexanoic acid
CID 18391752
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44815136
[(1R)-1-amino-4-(diaminomethylideneamino)butyl]phosphonic acid
CID 71563402
tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate
CID 131716335
trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate
CID 173326115
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 25153759) is (2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of (2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is LJEKXMPODXXXSE-LURJTMIESA-N. The full InChI is InChI=1S/C8H20N4O8P2/c9-8(10)11-3-1-2-6(7(13)14)12(4-21(15,16)17)5-22(18,19)20/h6H,1-5H2,(H,13,14)(H4,9,10,11)(H2,15,16,17)(H2,18,19,20)/t6-/m0/s1.
What are the key properties of (2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 362.22 g/mol, XLogP of -1.93, 10 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 25153759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).