benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate

C18H19NO4 — CID 70475710

IUPACbenzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate
SMILESC[C@H](N)C(=O)c1ccccc1C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4/c1-12(19)16(20)14-9-5-6-10-15(14)17(21)18(22)23-11-13-7-3-2-4-8-13/h2-10,12,17,21H,11,19H2,1H3/t12-,17?/m0/s1
InChIKeyWEIITGHVHXEYPC-WHUIICBVSA-N
MW313.35 g/mol
LogP1.99
Rot. Bonds6

About benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate

benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate (PubChem CID 70475710) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namebenzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate
PubChem CID70475710
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namebenzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate
SMILESC[C@H](N)C(=O)c1ccccc1C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4/c1-12(19)16(20)14-9-5-6-10-15(14)17(21)18(22)23-11-13-7-3-2-4-8-13/h2-10,12,17,21H,11,19H2,1H3/t12-,17?/m0/s1
InChIKeyWEIITGHVHXEYPC-WHUIICBVSA-N
XLogP1.99
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-aminopropanoate
CID 726858
2-amino-1-[2-(difluoromethyl)phenyl]propan-1-one
CID 84668702
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate
CID 91056940
benzyl 2-(2-acetylphenoxy)propanoate
CID 82312028

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate?
The IUPAC name of benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate (CID 70475710) is benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate.
What is the SMILES notation for benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate?
The canonical SMILES for benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate is C[C@H](N)C(=O)c1ccccc1C(O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate?
The InChIKey is WEIITGHVHXEYPC-WHUIICBVSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(19)16(20)14-9-5-6-10-15(14)17(21)18(22)23-11-13-7-3-2-4-8-13/h2-10,12,17,21H,11,19H2,1H3/t12-,17?/m0/s1.
What are the key properties of benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate?
benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate has a molecular weight of 313.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate is sourced from PubChem (CID 70475710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).