2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid

C9H17NO3 — CID 175373751

IUPAC2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)N(C)C(C)O
InChIInChI=1S/C9H17NO3/c1-5-6-9(3,8(12)13)10(4)7(2)11/h5,7,11H,1,6H2,2-4H3,(H,12,13)
InChIKeyTZNIAAFXGNZNFR-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.68
Rot. Bonds5

About 2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid

2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid (PubChem CID 175373751) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid
PubChem CID175373751
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)N(C)C(C)O
InChIInChI=1S/C9H17NO3/c1-5-6-9(3,8(12)13)10(4)7(2)11/h5,7,11H,1,6H2,2-4H3,(H,12,13)
InChIKeyTZNIAAFXGNZNFR-UHFFFAOYSA-N
XLogP0.68
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-aminopropanoyl(methyl)amino]-2-methylpent-4-enoic acid
CID 174480264
2-methyl-2-(tribromomethyl)pent-4-enoic acid
CID 118234821
(3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one
CID 131227901
2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid
CID 62819782
(5R)-7-methyloct-1-ene-3,3,4-tricarboxylic acid
CID 54458829
7-methyloct-1-ene-3,3,4-tricarboxylic acid
CID 57248736
(Z)-2,4,11-trimethyl-4,9-bis[methyl(propan-2-yl)amino]-9-prop-2-enyldodec-6-ene-3,10-dione
CID 118300534
(2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid
CID 87235210
but-3-ene-1,1,1-tricarboxylic acid
CID 59237686
2,5-dihydroxy-5-methyloct-7-en-3-one
CID 87378107
2-[3,3-dimethylbutan-2-yl(methyl)amino]-2,4-dimethylpentanoic acid
CID 114998070
2-methyl-2-[methyl(pentan-2-yl)amino]pentanoic acid
CID 114989107

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid?
The IUPAC name of 2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid (CID 175373751) is 2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid.
What is the SMILES notation for 2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid?
The canonical SMILES for 2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid is C=CCC(C)(C(=O)O)N(C)C(C)O.
What is the InChIKey of 2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid?
The InChIKey is TZNIAAFXGNZNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-6-9(3,8(12)13)10(4)7(2)11/h5,7,11H,1,6H2,2-4H3,(H,12,13).
What are the key properties of 2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid?
2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid is sourced from PubChem (CID 175373751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).