2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid

C12H22N2O3 — CID 79276789

IUPAC2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N(C)CCC(C)C
InChIInChI=1S/C12H22N2O3/c1-5-7-14(9-11(15)16)12(17)13(4)8-6-10(2)3/h5,10H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyLTTXMDOEWRXBTM-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.66
Rot. Bonds7

About 2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid

2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid (PubChem CID 79276789) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid
PubChem CID79276789
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N(C)CCC(C)C
InChIInChI=1S/C12H22N2O3/c1-5-7-14(9-11(15)16)12(17)13(4)8-6-10(2)3/h5,10H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyLTTXMDOEWRXBTM-UHFFFAOYSA-N
XLogP1.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 81057488
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
2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79286173
2-[cyclopropyl-[methyl(3-methylbutyl)carbamoyl]amino]acetic acid
CID 54984189
2-[2-methylpropoxycarbonyl(prop-2-enyl)amino]acetic acid
CID 79263335
2-[(2-amino-2-oxoethyl)-[3-hydroxybutyl(methyl)carbamoyl]amino]acetic acid
CID 107439316
2-[[(4-fluorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79276361
2-[[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 105419751
2-[[(2R)-2-amino-4-methylpentanoyl]-prop-2-enylamino]acetic acid
CID 104903696
2-[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79275518
2-[bis(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79285413

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid (CID 79276789) is 2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)N(C)CCC(C)C.
What is the InChIKey of 2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid?
The InChIKey is LTTXMDOEWRXBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-7-14(9-11(15)16)12(17)13(4)8-6-10(2)3/h5,10H,1,6-9H2,2-4H3,(H,15,16).
What are the key properties of 2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid?
2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid has a molecular weight of 242.32 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).