2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid

C6H12BrClN4O2 — CID 44815136

IUPAC2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCCC(C(=O)O)N(Cl)Br
InChIInChI=1S/C6H12BrClN4O2/c7-12(8)4(5(13)14)2-1-3-11-6(9)10/h4H,1-3H2,(H,13,14)(H4,9,10,11)
InChIKeyUBRIQSALQULOMV-UHFFFAOYSA-N
MW287.55 g/mol
LogP0.26
Rot. Bonds6

About 2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid

2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 44815136) has the molecular formula C6H12BrClN4O2 and a molecular weight of 287.55 g/mol. Its IUPAC name is 2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID44815136
Molecular FormulaC6H12BrClN4O2
Molecular Weight287.55 g/mol
Exact Mass285.98
IUPAC Name2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCCC(C(=O)O)N(Cl)Br
InChIInChI=1S/C6H12BrClN4O2/c7-12(8)4(5(13)14)2-1-3-11-6(9)10/h4H,1-3H2,(H,13,14)(H4,9,10,11)
InChIKeyUBRIQSALQULOMV-UHFFFAOYSA-N
XLogP0.26
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.55
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87394286
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25153759
(2R)-6-(diaminomethylideneamino)-2-(diethylamino)hexanoic acid
CID 18391752
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 44815136) is 2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCCC(C(=O)O)N(Cl)Br.
What is the InChIKey of 2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is UBRIQSALQULOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrClN4O2/c7-12(8)4(5(13)14)2-1-3-11-6(9)10/h4H,1-3H2,(H,13,14)(H4,9,10,11).
What are the key properties of 2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid?
2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 287.55 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 44815136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).