benzyl (3S)-3-amino-2-hydroxyheptanoate

C14H21NO3 — CID 56995658

IUPACbenzyl (3S)-3-amino-2-hydroxyheptanoate
SMILESCCCC[C@H](N)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO3/c1-2-3-9-12(15)13(16)14(17)18-10-11-7-5-4-6-8-11/h4-8,12-13,16H,2-3,9-10,15H2,1H3/t12-,13?/m0/s1
InChIKeyIXSWTXICBJANBT-UEWDXFNNSA-N
MW251.33 g/mol
LogP1.61
Rot. Bonds7

About benzyl (3S)-3-amino-2-hydroxyheptanoate

benzyl (3S)-3-amino-2-hydroxyheptanoate (PubChem CID 56995658) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is benzyl (3S)-3-amino-2-hydroxyheptanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-2-hydroxyheptanoate
PubChem CID56995658
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namebenzyl (3S)-3-amino-2-hydroxyheptanoate
SMILESCCCC[C@H](N)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO3/c1-2-3-9-12(15)13(16)14(17)18-10-11-7-5-4-6-8-11/h4-8,12-13,16H,2-3,9-10,15H2,1H3/t12-,13?/m0/s1
InChIKeyIXSWTXICBJANBT-UEWDXFNNSA-N
XLogP1.61
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-butylhexanoate
CID 175287311
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-(2,6-dimethoxybenzoyl)hexanoate
CID 87923533
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
benzyl 2-decyldodecanoate
CID 129279401
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl 6-hydroxydecanoate
CID 154601453
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl 2-propyldecanoate
CID 175305414

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-2-hydroxyheptanoate?
The IUPAC name of benzyl (3S)-3-amino-2-hydroxyheptanoate (CID 56995658) is benzyl (3S)-3-amino-2-hydroxyheptanoate.
What is the SMILES notation for benzyl (3S)-3-amino-2-hydroxyheptanoate?
The canonical SMILES for benzyl (3S)-3-amino-2-hydroxyheptanoate is CCCC[C@H](N)C(O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-2-hydroxyheptanoate?
The InChIKey is IXSWTXICBJANBT-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-9-12(15)13(16)14(17)18-10-11-7-5-4-6-8-11/h4-8,12-13,16H,2-3,9-10,15H2,1H3/t12-,13?/m0/s1.
What are the key properties of benzyl (3S)-3-amino-2-hydroxyheptanoate?
benzyl (3S)-3-amino-2-hydroxyheptanoate has a molecular weight of 251.33 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-2-hydroxyheptanoate is sourced from PubChem (CID 56995658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).