2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C9H18N4O4 — CID 87725299

IUPAC2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCCN(C(=O)O)C(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H18N4O4/c1-2-13(9(16)17)6(7(14)15)4-3-5-12-8(10)11/h6H,2-5H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)
InChIKeyRDOHUGFHZTXBLF-UHFFFAOYSA-N
MW246.27 g/mol
LogP-0.51
Rot. Bonds7

About 2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid

2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 87725299) has the molecular formula C9H18N4O4 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID87725299
Molecular FormulaC9H18N4O4
Molecular Weight246.27 g/mol
Exact Mass246.13
IUPAC Name2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCCN(C(=O)O)C(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H18N4O4/c1-2-13(9(16)17)6(7(14)15)4-3-5-12-8(10)11/h6H,2-5H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)
InChIKeyRDOHUGFHZTXBLF-UHFFFAOYSA-N
XLogP-0.51
TPSA142.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
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'}

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Related Compounds

(2R)-6-(diaminomethylideneamino)-2-(diethylamino)hexanoic acid
CID 18391752
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87394286
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44815136
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25153759
2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174654385
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid
CID 22637118
(2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde
CID 175320092

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 87725299) is 2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid is CCN(C(=O)O)C(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is RDOHUGFHZTXBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O4/c1-2-13(9(16)17)6(7(14)15)4-3-5-12-8(10)11/h6H,2-5H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12).
What are the key properties of 2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 246.27 g/mol, XLogP of -0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 87725299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).