methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride

C13H19ClN2O3 — CID 69266366

IUPACmethyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CCC[C@H](N)C(N)=O)c1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-18-13(17)10-6-2-4-9(8-10)5-3-7-11(14)12(15)16;/h2,4,6,8,11H,3,5,7,14H2,1H3,(H2,15,16);1H/t11-;/m0./s1
InChIKeyFBLSCPLNSLOKKK-MERQFXBCSA-N
MW286.76 g/mol
LogP1.03
Rot. Bonds6

About methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride

methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride (PubChem CID 69266366) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride
PubChem CID69266366
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namemethyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CCC[C@H](N)C(N)=O)c1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-18-13(17)10-6-2-4-9(8-10)5-3-7-11(14)12(15)16;/h2,4,6,8,11H,3,5,7,14H2,1H3,(H2,15,16);1H/t11-;/m0./s1
InChIKeyFBLSCPLNSLOKKK-MERQFXBCSA-N
XLogP1.03
TPSA95.41 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 ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-(4-hydroxybutyl)benzoate
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2-amino-5-[3-(aminomethyl)phenyl]pentanamide
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methyl 3-(2-aminoethyl)benzoate
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methyl 3-propylbenzoate
CID 12861009
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride
CID 120873897
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 2-amino-5-(3-fluorophenyl)pentanoate
CID 116851642
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride (CID 69266366) is methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride is COC(=O)c1cccc(CCC[C@H](N)C(N)=O)c1.Cl.
What is the InChIKey of methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride?
The InChIKey is FBLSCPLNSLOKKK-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-18-13(17)10-6-2-4-9(8-10)5-3-7-11(14)12(15)16;/h2,4,6,8,11H,3,5,7,14H2,1H3,(H2,15,16);1H/t11-;/m0./s1.
What are the key properties of methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride?
methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride is sourced from PubChem (CID 69266366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).