4-(2-carboxyethylamino)butylazanium

C7H17N2O2+ — CID 53477800

IUPAC4-(2-carboxyethylamino)butylazanium
SMILES[NH3+]CCCCNCCC(=O)O
InChIInChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1
InChIKeyBTSHXVLJDRJCMM-UHFFFAOYSA-O
MW161.22 g/mol
LogP-0.93
Rot. Bonds7

About 4-(2-carboxyethylamino)butylazanium

4-(2-carboxyethylamino)butylazanium (PubChem CID 53477800) has the molecular formula C7H17N2O2+ and a molecular weight of 161.22 g/mol. Its IUPAC name is 4-(2-carboxyethylamino)butylazanium.

Molecular Properties

Compound Name4-(2-carboxyethylamino)butylazanium
PubChem CID53477800
Molecular FormulaC7H17N2O2+
Molecular Weight161.22 g/mol
Exact Mass161.13
IUPAC Name4-(2-carboxyethylamino)butylazanium
SMILES[NH3+]CCCCNCCC(=O)O
InChIInChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1
InChIKeyBTSHXVLJDRJCMM-UHFFFAOYSA-O
XLogP-0.93
TPSA76.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-beta-alanine
CID 75891
Putreanine(1+)
CID 156621403
Putreanine
CID 161506
Spermic acid
CID 167029
N-(2-carboxyethyl)-beta-alanine
CID 10456
3-[(3-Hydroxypropyl)amino]propanoic acid
CID 13973648
Ethylenediamine-N,N'-dipropionic acid
CID 535840
3-[(2-Methylpropyl)amino]propanoic acid
CID 16228510
3-(Methylamino)propanoic acid hydrochloride
CID 45791941
3-(Propylamino)propanoic acid hydrochloride
CID 56766367
3-(Pentylamino)propanoic acid hydrochloride
CID 88744045
N-(2-carboxyethyl)spermidine
CID 156621395

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethylamino)butylazanium?
The IUPAC name of 4-(2-carboxyethylamino)butylazanium (CID 53477800) is 4-(2-carboxyethylamino)butylazanium.
What is the SMILES notation for 4-(2-carboxyethylamino)butylazanium?
The canonical SMILES for 4-(2-carboxyethylamino)butylazanium is [NH3+]CCCCNCCC(=O)O.
What is the InChIKey of 4-(2-carboxyethylamino)butylazanium?
The InChIKey is BTSHXVLJDRJCMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1.
What are the key properties of 4-(2-carboxyethylamino)butylazanium?
4-(2-carboxyethylamino)butylazanium has a molecular weight of 161.22 g/mol, XLogP of -0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethylamino)butylazanium is sourced from PubChem (CID 53477800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).