2-amino-4-(3-carboxypropanoyloxy)butanoic acid

C8H13NO6 — CID 954

IUPAC2-amino-4-(3-carboxypropanoyloxy)butanoic acid
SMILESNC(CCOC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)
InChIKeyGNISQJGXJIDKDJ-UHFFFAOYSA-N
MW219.19 g/mol
LogP-0.80
Rot. Bonds7

About 2-amino-4-(3-carboxypropanoyloxy)butanoic acid

2-amino-4-(3-carboxypropanoyloxy)butanoic acid (PubChem CID 954) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 2-amino-4-(3-carboxypropanoyloxy)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-carboxypropanoyloxy)butanoic acid
PubChem CID954
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name2-amino-4-(3-carboxypropanoyloxy)butanoic acid
SMILESNC(CCOC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)
InChIKeyGNISQJGXJIDKDJ-UHFFFAOYSA-N
XLogP-0.80
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid
CID 87990253
2-aminopentanedioic acid
CID 611
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-amino-4-oxalooxybutanoic acid
CID 46173773
CID 87237505
CID 87237505

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-carboxypropanoyloxy)butanoic acid?
The IUPAC name of 2-amino-4-(3-carboxypropanoyloxy)butanoic acid (CID 954) is 2-amino-4-(3-carboxypropanoyloxy)butanoic acid.
What is the SMILES notation for 2-amino-4-(3-carboxypropanoyloxy)butanoic acid?
The canonical SMILES for 2-amino-4-(3-carboxypropanoyloxy)butanoic acid is NC(CCOC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-(3-carboxypropanoyloxy)butanoic acid?
The InChIKey is GNISQJGXJIDKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14).
What are the key properties of 2-amino-4-(3-carboxypropanoyloxy)butanoic acid?
2-amino-4-(3-carboxypropanoyloxy)butanoic acid has a molecular weight of 219.19 g/mol, XLogP of -0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-carboxypropanoyloxy)butanoic acid is sourced from PubChem (CID 954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).