2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid

C14H24N2O3 — CID 79276444

IUPAC2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H24N2O3/c1-3-8-16(11-13(17)18)12(2)14(19)15-9-6-4-5-7-10-15/h3,12H,1,4-11H2,2H3,(H,17,18)
InChIKeyUKCRCXFMMXANOO-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.35
Rot. Bonds6

About 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid

2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid (PubChem CID 79276444) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid
PubChem CID79276444
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H24N2O3/c1-3-8-16(11-13(17)18)12(2)14(19)15-9-6-4-5-7-10-15/h3,12H,1,4-11H2,2H3,(H,17,18)
InChIKeyUKCRCXFMMXANOO-UHFFFAOYSA-N
XLogP1.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.35
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-[cyclopropylmethyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetic acid
CID 43656828
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010652
2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one
CID 3064207
2-[1-aminoethyl(prop-2-enyl)amino]acetic acid
CID 87192330
2-[cyclopentyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]acetic acid
CID 60833964
2-[1-cyclopropylethyl(prop-2-enyl)amino]acetic acid
CID 79285826
2-(N-(1-oxo-1-piperidin-1-ylpropan-2-yl)anilino)acetic acid
CID 60839940
2-[[2-(azocan-1-yl)-2-oxoethyl]-butan-2-ylamino]acetic acid
CID 60832959
2-[2-methylpentan-3-yl(prop-2-enyl)amino]acetic acid
CID 79285638
N,N-dimethyl-2-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]acetamide
CID 78809290
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid
CID 55005650
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid (CID 79276444) is 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(C)C(=O)N1CCCCCC1.
What is the InChIKey of 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid?
The InChIKey is UKCRCXFMMXANOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-3-8-16(11-13(17)18)12(2)14(19)15-9-6-4-5-7-10-15/h3,12H,1,4-11H2,2H3,(H,17,18).
What are the key properties of 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid?
2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid has a molecular weight of 268.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).