2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid

C12H22N2O3 — CID 79286173

IUPAC2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCCC(C)C
InChIInChI=1S/C12H22N2O3/c1-4-8-14(9-11(15)16)12(17)13-7-5-6-10(2)3/h4,10H,1,5-9H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyDOCUFPLKYBNBEI-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.70
Rot. Bonds8

About 2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid

2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid (PubChem CID 79286173) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
PubChem CID79286173
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCCC(C)C
InChIInChI=1S/C12H22N2O3/c1-4-8-14(9-11(15)16)12(17)13-7-5-6-10(2)3/h4,10H,1,5-9H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyDOCUFPLKYBNBEI-UHFFFAOYSA-N
XLogP1.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid
CID 113441173
2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79275399
2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277072
2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 115408164
2-[ethyl(3-methylbutylcarbamoyl)amino]acetic acid
CID 61184764
2-[(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79275995
2-[[methyl(3-methylbutyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276789
2-[pentan-3-ylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276869
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid
CID 114538589
2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid
CID 113407994
2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276797
2-[2-methylpropyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid
CID 113327921

Frequently Asked Questions

What is the IUPAC name of 2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid (CID 79286173) is 2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid is C=CCN(CC(=O)O)C(=O)NCCCC(C)C.
What is the InChIKey of 2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid?
The InChIKey is DOCUFPLKYBNBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-8-14(9-11(15)16)12(17)13-7-5-6-10(2)3/h4,10H,1,5-9H2,2-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid?
2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid has a molecular weight of 242.32 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid is sourced from PubChem (CID 79286173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).