2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid

C11H21NO2 — CID 103250756

IUPAC2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)C(CC)CC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-5-10(6-2)9(4)12-7-8(3)11(13)14/h9-10,12H,3,5-7H2,1-2,4H3,(H,13,14)
InChIKeyUYCZXESALQEBCC-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.04
Rot. Bonds7

About 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid

2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid (PubChem CID 103250756) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid
PubChem CID103250756
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)C(CC)CC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-5-10(6-2)9(4)12-7-8(3)11(13)14/h9-10,12H,3,5-7H2,1-2,4H3,(H,13,14)
InChIKeyUYCZXESALQEBCC-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-aminoethylamino)methyl]prop-2-enoic acid
CID 175034239
2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid
CID 103267413
3-ethyl-N-(2-phenylprop-2-enyl)pentan-2-amine
CID 113288163
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]prop-2-enoic acid
CID 103247604
2-(3-ethylpentan-2-ylamino)-2-oxoacetic acid
CID 63836816
(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid
CID 103250727
2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid
CID 103249992
2-[(1-cyclopropylpropan-2-ylamino)methyl]prop-2-enoic acid
CID 103251168
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid
CID 103245766
3-ethyl-N-(3-methylbut-3-enyl)pentan-2-amine
CID 114449141
N-cyclopentyl-2-(3-ethylpentan-2-ylamino)acetamide
CID 55260185
3-(3-ethylpentan-2-ylamino)-2-methylpropanamide
CID 63839004

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid (CID 103250756) is 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid is C=C(CNC(C)C(CC)CC)C(=O)O.
What is the InChIKey of 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid?
The InChIKey is UYCZXESALQEBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-10(6-2)9(4)12-7-8(3)11(13)14/h9-10,12H,3,5-7H2,1-2,4H3,(H,13,14).
What are the key properties of 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid?
2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103250756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).