2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid

C12H22N2O4 — CID 81057488

IUPAC2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N(C)CCOC(C)C
InChIInChI=1S/C12H22N2O4/c1-5-6-14(9-11(15)16)12(17)13(4)7-8-18-10(2)3/h5,10H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyBGIVKLALFNPBIB-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.04
Rot. Bonds8

About 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid

2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid (PubChem CID 81057488) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid
PubChem CID81057488
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N(C)CCOC(C)C
InChIInChI=1S/C12H22N2O4/c1-5-6-14(9-11(15)16)12(17)13(4)7-8-18-10(2)3/h5,10H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyBGIVKLALFNPBIB-UHFFFAOYSA-N
XLogP1.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276789
2-[2-propan-2-yloxyethyl(prop-2-enyl)amino]acetic acid
CID 79277607
2-[cyclopropylmethyl-[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]acetic acid
CID 81057310
2-[[2-(dimethylamino)ethyl-(2-methylpropyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276660
2-[[cyclopropylmethyl(methyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276638
ethane;2-[methyl(2-propan-2-yloxyethyl)amino]acetic acid
CID 156795596
2-[carboxymethyl-[2-methoxyethyl(methyl)carbamoyl]amino]acetic acid
CID 63645121
2-[bis(2-propan-2-yloxyethyl)amino]acetic acid
CID 157202089
2-[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79275518
3-[ethyl-[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]butanoic acid
CID 81061672
2-[2-hydroxyprop-2-enyl(2-propan-2-yloxyethyl)amino]acetic acid
CID 161235975
2-[carboxymethyl-[2-ethoxyethyl(methyl)carbamoyl]amino]acetic acid
CID 81057647

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid (CID 81057488) is 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)N(C)CCOC(C)C.
What is the InChIKey of 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid?
The InChIKey is BGIVKLALFNPBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-5-6-14(9-11(15)16)12(17)13(4)7-8-18-10(2)3/h5,10H,1,6-9H2,2-4H3,(H,15,16).
What are the key properties of 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid?
2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 81057488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).