3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid

C9H17NO4 — CID 114898277

IUPAC3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCOCC(C)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-6(5-14-3)4-10-8(11)7(2)9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyFRMQWQCQTWMNHM-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.11
Rot. Bonds6

About 3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid

3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114898277) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114898277
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCOCC(C)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-6(5-14-3)4-10-8(11)7(2)9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyFRMQWQCQTWMNHM-UHFFFAOYSA-N
XLogP0.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.11
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-amino-3-methoxy-N-(3-methoxy-2-methylpropyl)propanamide
CID 81089502
methyl N-(3-methoxy-2-methylpropyl)carbamate
CID 115593989
(2R)-2-[(3-methoxy-2-methylpropyl)carbamoylamino]propanoic acid
CID 78979081
2-[[(3-methoxy-2-methylpropyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65221880
1-ethyl-3-(3-methoxy-2-methylpropyl)urea
CID 115593972
(2R)-2-amino-N-(3-methoxy-2-methylpropyl)-3-phenylpropanamide
CID 78985598
3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 107155574
3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid
CID 114898360
4-[(2-hydroxy-3-methoxypropyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498512
3-cyclopropyl-2-[(3-methoxy-2-methylpropyl)carbamoylamino]propanoic acid
CID 112735106
2-amino-N-(3-methoxy-2-methylpropyl)cyclopropane-1-carboxamide
CID 114995893
2-acetamido-3-[(3-methoxy-2-methylpropyl)amino]propanoic acid
CID 64582080

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid (CID 114898277) is 3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid is COCC(C)CNC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is FRMQWQCQTWMNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(5-14-3)4-10-8(11)7(2)9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid?
3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).