4-(2-carboxyethylamino)butanoic acid

C7H13NO4 — CID 2572

IUPAC4-(2-carboxyethylamino)butanoic acid
SMILESO=C(O)CCCNCCC(=O)O
InChIInChI=1S/C7H13NO4/c9-6(10)2-1-4-8-5-3-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)
InChIKeySRGQUICKDUQCKO-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.08
Rot. Bonds7

About 4-(2-carboxyethylamino)butanoic acid

4-(2-carboxyethylamino)butanoic acid (PubChem CID 2572) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 4-(2-carboxyethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-carboxyethylamino)butanoic acid
PubChem CID2572
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name4-(2-carboxyethylamino)butanoic acid
SMILESO=C(O)CCCNCCC(=O)O
InChIInChI=1S/C7H13NO4/c9-6(10)2-1-4-8-5-3-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)
InChIKeySRGQUICKDUQCKO-UHFFFAOYSA-N
XLogP-0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylamino)butyric acid
CID 70703
3-Pyrrolidinecarboxylic acid
CID 3034645
4-(Methylamino)butyric acid hydrochloride
CID 12626654
N-(2-carboxyethyl)-beta-alanine
CID 10456
(3R)-3-Pyrrolidinecarboxylic acid
CID 1501970
Isoputreanine
CID 171763
4-(Ethylamino)butanoic acid hydrochloride
CID 71357190
3-[(2-Carboxyethyl)carbamoyl]propanoic acid
CID 11194800
N-Butyl-beta-alanine
CID 14219893
4-(Isopropylamino)butanoic acid
CID 317001
(S)-Pyrrolidine-3-carboxylic acid
CID 1501969
4,4-Bis(N,N-dibutyric acid)
CID 4072500

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethylamino)butanoic acid?
The IUPAC name of 4-(2-carboxyethylamino)butanoic acid (CID 2572) is 4-(2-carboxyethylamino)butanoic acid.
What is the SMILES notation for 4-(2-carboxyethylamino)butanoic acid?
The canonical SMILES for 4-(2-carboxyethylamino)butanoic acid is O=C(O)CCCNCCC(=O)O.
What is the InChIKey of 4-(2-carboxyethylamino)butanoic acid?
The InChIKey is SRGQUICKDUQCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c9-6(10)2-1-4-8-5-3-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12).
What are the key properties of 4-(2-carboxyethylamino)butanoic acid?
4-(2-carboxyethylamino)butanoic acid has a molecular weight of 175.18 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethylamino)butanoic acid is sourced from PubChem (CID 2572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).