4-(1-carboxyethylamino)butanoic acid

C7H13NO4 — CID 66174337

IUPAC4-(1-carboxyethylamino)butanoic acid
SMILESCC(NCCCC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-5(7(11)12)8-4-2-3-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyRSMPLTSIIKUEOM-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.09
Rot. Bonds6

About 4-(1-carboxyethylamino)butanoic acid

4-(1-carboxyethylamino)butanoic acid (PubChem CID 66174337) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 4-(1-carboxyethylamino)butanoic acid.

Molecular Properties

Compound Name4-(1-carboxyethylamino)butanoic acid
PubChem CID66174337
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name4-(1-carboxyethylamino)butanoic acid
SMILESCC(NCCCC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-5(7(11)12)8-4-2-3-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyRSMPLTSIIKUEOM-UHFFFAOYSA-N
XLogP-0.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.09
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

2-Azetidinecarboxylic acid, (S)-
CID 16486
N-methyl-L-glutamic acid
CID 439377
Azetidinecarboxylic Acid
CID 17288
N-methylglutamic acid
CID 268779
Alanopine
CID 439943
2-Azetidinecarboxylic acid, (+)-
CID 637601
(2S)-2-acetamido-4-aminobutanoic acid
CID 10953804
N-(Carboxymethyl)-D-alanine
CID 5462254
Carboxynorspermidine
CID 70678631
4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
CID 12190925
N-Methyl-L-norvaline
CID 7010353
4-Methylazetidine-2-carboxylic acid
CID 336073

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxyethylamino)butanoic acid?
The IUPAC name of 4-(1-carboxyethylamino)butanoic acid (CID 66174337) is 4-(1-carboxyethylamino)butanoic acid.
What is the SMILES notation for 4-(1-carboxyethylamino)butanoic acid?
The canonical SMILES for 4-(1-carboxyethylamino)butanoic acid is CC(NCCCC(=O)O)C(=O)O.
What is the InChIKey of 4-(1-carboxyethylamino)butanoic acid?
The InChIKey is RSMPLTSIIKUEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-5(7(11)12)8-4-2-3-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 4-(1-carboxyethylamino)butanoic acid?
4-(1-carboxyethylamino)butanoic acid has a molecular weight of 175.18 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyethylamino)butanoic acid is sourced from PubChem (CID 66174337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).