2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid

C11H19NO4 — CID 103245766

IUPAC2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC(CC(C)C)C(=O)OC)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(2)5-9(11(15)16-4)12-6-8(3)10(13)14/h7,9,12H,3,5-6H2,1-2,4H3,(H,13,14)
InChIKeySPVWLQNSTSLZSE-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.80
Rot. Bonds7

About 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid

2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid (PubChem CID 103245766) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid
PubChem CID103245766
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC(CC(C)C)C(=O)OC)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(2)5-9(11(15)16-4)12-6-8(3)10(13)14/h7,9,12H,3,5-6H2,1-2,4H3,(H,13,14)
InChIKeySPVWLQNSTSLZSE-UHFFFAOYSA-N
XLogP0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid with MolForge

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Related Compounds

2-[(1-aminoethylamino)methyl]prop-2-enoic acid
CID 175034239
methyl 2-[[2-(diethylamino)-2-oxoethyl]amino]-4-methylpentanoate
CID 54939870
methyl 2-[(3-chloro-2-methylprop-2-enyl)amino]-4-methylpentanoate
CID 106437639
methyl 4-methyl-2-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]pentanoate
CID 54940277
methyl 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-4-methylpentanoate
CID 60692089
methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate
CID 103033254
methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
methyl (2S)-4-methyl-2-(methylamino)pentanoate;hydrochloride
CID 75487996
methyl 4-methyl-2-(propan-2-ylamino)pentanoate
CID 43230583
methyl 4-methyl-2-[(2-morpholin-4-yl-2-oxoethyl)amino]pentanoate
CID 54940231
methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate
CID 60696601
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid (CID 103245766) is 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid is C=C(CNC(CC(C)C)C(=O)OC)C(=O)O.
What is the InChIKey of 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid?
The InChIKey is SPVWLQNSTSLZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(2)5-9(11(15)16-4)12-6-8(3)10(13)14/h7,9,12H,3,5-6H2,1-2,4H3,(H,13,14).
What are the key properties of 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid?
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103245766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).