methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride

C13H19ClN2O3 — CID 119280894

IUPACmethyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
SMILESCOC(=O)C(NC(=O)CCCN)c1ccccc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-18-13(17)12(10-6-3-2-4-7-10)15-11(16)8-5-9-14;/h2-4,6-7,12H,5,8-9,14H2,1H3,(H,15,16);1H
InChIKeyDAMRZASIALGOOA-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.18
Rot. Bonds6

About methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride

methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride (PubChem CID 119280894) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
PubChem CID119280894
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
SMILESCOC(=O)C(NC(=O)CCCN)c1ccccc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-18-13(17)12(10-6-3-2-4-7-10)15-11(16)8-5-9-14;/h2-4,6-7,12H,5,8-9,14H2,1H3,(H,15,16);1H
InChIKeyDAMRZASIALGOOA-UHFFFAOYSA-N
XLogP1.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-aminohexanoylamino)-2-phenylacetate
CID 82851192
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
ethyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate
CID 62114406
methyl 2-(3-ethoxypropanoylamino)-2-phenylacetate
CID 55091693
methyl 2-phenyl-2-[3-(propan-2-ylamino)propanoylamino]acetate
CID 62111192
methyl 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-phenylacetate
CID 60609905
methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate
CID 60613351
methyl 4-(4-aminobutanoylamino)-4-phenylbutanoate
CID 119320311
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
4-amino-N-(1-phenylpropyl)butanamide
CID 62305395
methyl 2-phenyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 62109189

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride?
The IUPAC name of methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride (CID 119280894) is methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride is COC(=O)C(NC(=O)CCCN)c1ccccc1.Cl.
What is the InChIKey of methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride?
The InChIKey is DAMRZASIALGOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-18-13(17)12(10-6-3-2-4-7-10)15-11(16)8-5-9-14;/h2-4,6-7,12H,5,8-9,14H2,1H3,(H,15,16);1H.
What are the key properties of methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride?
methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride is sourced from PubChem (CID 119280894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).