3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid

C8H15NO4 — CID 64604730

IUPAC3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid
SMILESCOCCC(C)NC(=O)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-6(3-4-13-2)9-7(10)5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyBTANVZQMDOONKS-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.00
Rot. Bonds6

About 3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid

3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid (PubChem CID 64604730) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid
PubChem CID64604730
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid
SMILESCOCCC(C)NC(=O)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-6(3-4-13-2)9-7(10)5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyBTANVZQMDOONKS-UHFFFAOYSA-N
XLogP0.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-(4-methoxybutan-2-yl)acetamide
CID 62612246
N-(4-methoxybutan-2-yl)-2-(propan-2-ylamino)acetamide
CID 64605255
N-(4-methoxybutan-2-yl)-2-methylpropanamide
CID 62613401
3-hydroxy-4-(4-methoxybutan-2-ylamino)butanoic acid
CID 103254890
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
3-(4-methoxybutan-2-ylcarbamoylamino)propanoic acid
CID 64605721
6-methoxy-3,4-dimethylhexanoic acid
CID 116500421
3-(4-methoxybutan-2-yl)-1,1-dimethylurea
CID 115603454
2-(cyclopropylmethylamino)-N-(4-methoxybutan-2-yl)acetamide
CID 64606071
6-methoxy-4-(2-methoxyethyl)-3-oxohexanoic acid
CID 174465837
2-(4-aminocyclohexyl)-N-(4-methoxybutan-2-yl)acetamide
CID 64603111
3-methoxy-2-(4-methoxybutan-2-ylamino)propanoic acid
CID 103254849

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid (CID 64604730) is 3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid is COCCC(C)NC(=O)CC(=O)O.
What is the InChIKey of 3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid?
The InChIKey is BTANVZQMDOONKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-6(3-4-13-2)9-7(10)5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid?
3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid is sourced from PubChem (CID 64604730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).