(2-aminoacetyl) 2,4-diaminobutanoate

C6H13N3O3 — CID 57012289

IUPAC(2-aminoacetyl) 2,4-diaminobutanoate
SMILESNCCC(N)C(=O)OC(=O)CN
InChIInChI=1S/C6H13N3O3/c7-2-1-4(9)6(11)12-5(10)3-8/h4H,1-3,7-9H2
InChIKeyYWQRPGONTBVJTO-UHFFFAOYSA-N
MW175.19 g/mol
LogP-2.31
Rot. Bonds4

About (2-aminoacetyl) 2,4-diaminobutanoate

(2-aminoacetyl) 2,4-diaminobutanoate (PubChem CID 57012289) has the molecular formula C6H13N3O3 and a molecular weight of 175.19 g/mol. Its IUPAC name is (2-aminoacetyl) 2,4-diaminobutanoate.

Molecular Properties

Compound Name(2-aminoacetyl) 2,4-diaminobutanoate
PubChem CID57012289
Molecular FormulaC6H13N3O3
Molecular Weight175.19 g/mol
Exact Mass175.10
IUPAC Name(2-aminoacetyl) 2,4-diaminobutanoate
SMILESNCCC(N)C(=O)OC(=O)CN
InChIInChI=1S/C6H13N3O3/c7-2-1-4(9)6(11)12-5(10)3-8/h4H,1-3,7-9H2
InChIKeyYWQRPGONTBVJTO-UHFFFAOYSA-N
XLogP-2.31
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 5-2.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
CID 172722392
CID 172722392
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
CID 174780244
1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate
CID 174478330
bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate
CID 91277760
2,4-diaminobutanoic acid
CID 158725018
(2-aminoacetyl) 2-hydroxypropanoate
CID 87499262
(2-aminoacetyl) 2-propylpentanoate
CID 87611330

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) 2,4-diaminobutanoate?
The IUPAC name of (2-aminoacetyl) 2,4-diaminobutanoate (CID 57012289) is (2-aminoacetyl) 2,4-diaminobutanoate.
What is the SMILES notation for (2-aminoacetyl) 2,4-diaminobutanoate?
The canonical SMILES for (2-aminoacetyl) 2,4-diaminobutanoate is NCCC(N)C(=O)OC(=O)CN.
What is the InChIKey of (2-aminoacetyl) 2,4-diaminobutanoate?
The InChIKey is YWQRPGONTBVJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3/c7-2-1-4(9)6(11)12-5(10)3-8/h4H,1-3,7-9H2.
What are the key properties of (2-aminoacetyl) 2,4-diaminobutanoate?
(2-aminoacetyl) 2,4-diaminobutanoate has a molecular weight of 175.19 g/mol, XLogP of -2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) 2,4-diaminobutanoate is sourced from PubChem (CID 57012289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).