3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid

C9H17NO4 — CID 61498801

IUPAC3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
SMILESCCOC(=O)C(C)NC(C)CC(=O)O
InChIInChI=1S/C9H17NO4/c1-4-14-9(13)7(3)10-6(2)5-8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyYJZVGYVSYJHTID-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.39
Rot. Bonds6

About 3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid

3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid (PubChem CID 61498801) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
PubChem CID61498801
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
SMILESCCOC(=O)C(C)NC(C)CC(=O)O
InChIInChI=1S/C9H17NO4/c1-4-14-9(13)7(3)10-6(2)5-8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyYJZVGYVSYJHTID-UHFFFAOYSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
ethyl 2-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 115639047
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
3-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 61464849
ethyl 2-(3-ethylpentan-2-ylamino)propanoate
CID 63836704
(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 18597313
5-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]hexanoic acid
CID 82848167
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 64701267
2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]acetic acid
CID 163971647

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid?
The IUPAC name of 3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid (CID 61498801) is 3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid is CCOC(=O)C(C)NC(C)CC(=O)O.
What is the InChIKey of 3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid?
The InChIKey is YJZVGYVSYJHTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-14-9(13)7(3)10-6(2)5-8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid?
3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid is sourced from PubChem (CID 61498801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).