2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid

C11H19NO3 — CID 61012071

IUPAC2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid
SMILESCC/C=C(\C)C(=O)N(CCC)CC(=O)O
InChIInChI=1S/C11H19NO3/c1-4-6-9(3)11(15)12(7-5-2)8-10(13)14/h6H,4-5,7-8H2,1-3H3,(H,13,14)/b9-6+
InChIKeyRJSJKOXPIMZRSQ-RMKNXTFCSA-N
MW213.28 g/mol
LogP1.67
Rot. Bonds6

About 2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid

2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid (PubChem CID 61012071) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid
PubChem CID61012071
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid
SMILESCC/C=C(\C)C(=O)N(CCC)CC(=O)O
InChIInChI=1S/C11H19NO3/c1-4-6-9(3)11(15)12(7-5-2)8-10(13)14/h6H,4-5,7-8H2,1-3H3,(H,13,14)/b9-6+
InChIKeyRJSJKOXPIMZRSQ-RMKNXTFCSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[(E)-2-methylpent-2-enoyl]amino]acetic acid
CID 61021093
2-[2-methylprop-2-enoyl(propyl)amino]acetic acid
CID 150716487
2-[acetyl(propyl)amino]acetic acid
CID 23279438
(E)-2-methyl-4-(methylamino)-N,N-dipropylbut-2-enamide
CID 143023885
N-butyl-N-(2-hydroxyethyl)-2-methylpent-2-enamide
CID 61217313
(Z)-N,N,2-trimethylpent-2-enamide
CID 23256688
2-[cyclopent-3-ene-1-carbonyl(propyl)amino]acetic acid
CID 64767264
2-[bis(2-methoxy-2-oxoethyl)carbamoyl-propylamino]acetic acid
CID 62956267
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]-propylamino]acetic acid
CID 61186126
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylpent-2-enamide
CID 79381166
2-[[4-(dipropylamino)-4-oxobutanoyl]-ethylamino]acetic acid
CID 119206224
2-[[2-hydroxyethyl(propyl)carbamoyl]-propylamino]acetic acid
CID 55134962

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid (CID 61012071) is 2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid is CC/C=C(\C)C(=O)N(CCC)CC(=O)O.
What is the InChIKey of 2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid?
The InChIKey is RJSJKOXPIMZRSQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-6-9(3)11(15)12(7-5-2)8-10(13)14/h6H,4-5,7-8H2,1-3H3,(H,13,14)/b9-6+.
What are the key properties of 2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid?
2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid has a molecular weight of 213.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-methylpent-2-enoyl]-propylamino]acetic acid is sourced from PubChem (CID 61012071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).