benzyl (3S)-3-aminopentanoate

C12H17NO2 — CID 89472657

IUPACbenzyl (3S)-3-aminopentanoate
SMILESCC[C@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3/t11-/m0/s1
InChIKeyBNZHUCJGPRLDBQ-NSHDSACASA-N
MW207.27 g/mol
LogP1.86
Rot. Bonds5

About benzyl (3S)-3-aminopentanoate

benzyl (3S)-3-aminopentanoate (PubChem CID 89472657) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is benzyl (3S)-3-aminopentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-aminopentanoate
PubChem CID89472657
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namebenzyl (3S)-3-aminopentanoate
SMILESCC[C@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3/t11-/m0/s1
InChIKeyBNZHUCJGPRLDBQ-NSHDSACASA-N
XLogP1.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489
benzyl 3-hydroxybutanoate
CID 562226
benzyl propanoate;hydrochloride
CID 140986165
dibenzyl 3-hydroxypentanedioate
CID 23067924
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl 3-[(dimethylamino)methyl]pentanoate
CID 166987758
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-aminopentanoate?
The IUPAC name of benzyl (3S)-3-aminopentanoate (CID 89472657) is benzyl (3S)-3-aminopentanoate.
What is the SMILES notation for benzyl (3S)-3-aminopentanoate?
The canonical SMILES for benzyl (3S)-3-aminopentanoate is CC[C@H](N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-aminopentanoate?
The InChIKey is BNZHUCJGPRLDBQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3/t11-/m0/s1.
What are the key properties of benzyl (3S)-3-aminopentanoate?
benzyl (3S)-3-aminopentanoate has a molecular weight of 207.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-aminopentanoate is sourced from PubChem (CID 89472657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).