benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate

C18H21NO4 — CID 150377041

IUPACbenzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate
SMILESNC(O)C(O)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4/c19-17(21)16(20)15(11-13-7-3-1-4-8-13)18(22)23-12-14-9-5-2-6-10-14/h1-10,15-17,20-21H,11-12,19H2/t15-,16?,17?/m0/s1
InChIKeyGYXOEBYQWWQVBZ-GTPINHCMSA-N
MW315.37 g/mol
LogP1.23
Rot. Bonds7

About benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate

benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate (PubChem CID 150377041) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate
PubChem CID150377041
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namebenzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate
SMILESNC(O)C(O)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4/c19-17(21)16(20)15(11-13-7-3-1-4-8-13)18(22)23-12-14-9-5-2-6-10-14/h1-10,15-17,20-21H,11-12,19H2/t15-,16?,17?/m0/s1
InChIKeyGYXOEBYQWWQVBZ-GTPINHCMSA-N
XLogP1.23
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 57142158
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benzyl (2S)-2-aminopropanoate
CID 726858
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
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benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate?
The IUPAC name of benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate (CID 150377041) is benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate.
What is the SMILES notation for benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate?
The canonical SMILES for benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate is NC(O)C(O)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate?
The InChIKey is GYXOEBYQWWQVBZ-GTPINHCMSA-N. The full InChI is InChI=1S/C18H21NO4/c19-17(21)16(20)15(11-13-7-3-1-4-8-13)18(22)23-12-14-9-5-2-6-10-14/h1-10,15-17,20-21H,11-12,19H2/t15-,16?,17?/m0/s1.
What are the key properties of benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate?
benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate has a molecular weight of 315.37 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate is sourced from PubChem (CID 150377041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).