3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid

C12H22N2O5 — CID 54369647

IUPAC3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid
SMILESCCCCCOC(=O)C(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-4-5-6-19-12(18)8(2)14-11(17)9(13)7-10(15)16/h8-9H,3-7,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyUSGBELAFIJTUNF-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.03
Rot. Bonds9

About 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid

3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid (PubChem CID 54369647) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid
PubChem CID54369647
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid
SMILESCCCCCOC(=O)C(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-4-5-6-19-12(18)8(2)14-11(17)9(13)7-10(15)16/h8-9H,3-7,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyUSGBELAFIJTUNF-UHFFFAOYSA-N
XLogP0.03
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid with MolForge

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Related Compounds

3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
2-amino-4-[(1-butoxy-1-oxopropan-2-yl)amino]-4-oxobutanoic acid
CID 134573884
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
pentyl 2-(pentanoylamino)propanoate
CID 6420533
(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid
CID 118719106
3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid
CID 174221297
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid (CID 54369647) is 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid is CCCCCOC(=O)C(C)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid?
The InChIKey is USGBELAFIJTUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-3-4-5-6-19-12(18)8(2)14-11(17)9(13)7-10(15)16/h8-9H,3-7,13H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid?
3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid is sourced from PubChem (CID 54369647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).