2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid

C9H13NO3 — CID 114898512

IUPAC2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid
SMILESC#CC(C)(C)NC(=O)C(C)C(=O)O
InChIInChI=1S/C9H13NO3/c1-5-9(3,4)10-7(11)6(2)8(12)13/h1,6H,2-4H3,(H,10,11)(H,12,13)
InChIKeyFWEBTWXRPVEANT-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.24
Rot. Bonds3

About 2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid

2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid (PubChem CID 114898512) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid
PubChem CID114898512
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid
SMILESC#CC(C)(C)NC(=O)C(C)C(=O)O
InChIInChI=1S/C9H13NO3/c1-5-9(3,4)10-7(11)6(2)8(12)13/h1,6H,2-4H3,(H,10,11)(H,12,13)
InChIKeyFWEBTWXRPVEANT-UHFFFAOYSA-N
XLogP0.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid
CID 116537205
3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897796
(2S)-2-amino-N-(2-methylbut-3-yn-2-yl)butanamide
CID 79023372
2,3-dimethyl-4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid
CID 77014818
(2R)-4-hydroxy-2-(2-methylbut-3-yn-2-ylcarbamoylamino)butanoic acid
CID 107827927
3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid
CID 103252045
methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate
CID 112617293
3-amino-3-methyl-N-(2-methylbut-3-yn-2-yl)butanamide
CID 64677680
1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea
CID 57149147
3-amino-2,2-dimethyl-N-(2-methylbut-3-yn-2-yl)propanamide
CID 115426741
2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid
CID 66175118
N-(2-methylbut-3-yn-2-yl)piperidine-1-carboxamide
CID 79155210

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid (CID 114898512) is 2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid is C#CC(C)(C)NC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid?
The InChIKey is FWEBTWXRPVEANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5-9(3,4)10-7(11)6(2)8(12)13/h1,6H,2-4H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid?
2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid is sourced from PubChem (CID 114898512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).