benzyl (5S)-5-amino-5-(methylamino)pentanoate

C13H20N2O2 — CID 95383649

IUPACbenzyl (5S)-5-amino-5-(methylamino)pentanoate
SMILESCN[C@H](N)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H20N2O2/c1-15-12(14)8-5-9-13(16)17-10-11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10,14H2,1H3/t12-/m0/s1
InChIKeyZVNBCOZHMBUFBH-LBPRGKRZSA-N
MW236.31 g/mol
LogP1.40
Rot. Bonds7

About benzyl (5S)-5-amino-5-(methylamino)pentanoate

benzyl (5S)-5-amino-5-(methylamino)pentanoate (PubChem CID 95383649) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is benzyl (5S)-5-amino-5-(methylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (5S)-5-amino-5-(methylamino)pentanoate
PubChem CID95383649
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namebenzyl (5S)-5-amino-5-(methylamino)pentanoate
SMILESCN[C@H](N)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H20N2O2/c1-15-12(14)8-5-9-13(16)17-10-11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10,14H2,1H3/t12-/m0/s1
InChIKeyZVNBCOZHMBUFBH-LBPRGKRZSA-N
XLogP1.40
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate
CID 174391048
dibenzyl 2-acetamidohexanedioate
CID 11811063
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl 4-phenylbutanoate
CID 11961623
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 5-hydroxypentanoate
CID 19788674
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-amino-5-(methylamino)pentanoate?
The IUPAC name of benzyl (5S)-5-amino-5-(methylamino)pentanoate (CID 95383649) is benzyl (5S)-5-amino-5-(methylamino)pentanoate.
What is the SMILES notation for benzyl (5S)-5-amino-5-(methylamino)pentanoate?
The canonical SMILES for benzyl (5S)-5-amino-5-(methylamino)pentanoate is CN[C@H](N)CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S)-5-amino-5-(methylamino)pentanoate?
The InChIKey is ZVNBCOZHMBUFBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15-12(14)8-5-9-13(16)17-10-11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10,14H2,1H3/t12-/m0/s1.
What are the key properties of benzyl (5S)-5-amino-5-(methylamino)pentanoate?
benzyl (5S)-5-amino-5-(methylamino)pentanoate has a molecular weight of 236.31 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-5-amino-5-(methylamino)pentanoate is sourced from PubChem (CID 95383649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).