benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate

C22H21NO5 — CID 162657457

IUPACbenzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc2ccccc2c1O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H21NO5/c1-14(24)19(22(27)28-13-15-7-3-2-4-8-15)23-21(26)18-12-11-16-9-5-6-10-17(16)20(18)25/h2-12,14,19,24-25H,13H2,1H3,(H,23,26)/t14-,19+/m1/s1
InChIKeySILLSTNWWIQZTM-KUHUBIRLSA-N
MW379.41 g/mol
LogP2.77
Rot. Bonds6

About benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate

benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate (PubChem CID 162657457) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate
PubChem CID162657457
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namebenzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc2ccccc2c1O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H21NO5/c1-14(24)19(22(27)28-13-15-7-3-2-4-8-15)23-21(26)18-12-11-16-9-5-6-10-17(16)20(18)25/h2-12,14,19,24-25H,13H2,1H3,(H,23,26)/t14-,19+/m1/s1
InChIKeySILLSTNWWIQZTM-KUHUBIRLSA-N
XLogP2.77
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate?
The IUPAC name of benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate (CID 162657457) is benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate.
What is the SMILES notation for benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate?
The canonical SMILES for benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate is C[C@@H](O)[C@H](NC(=O)c1ccc2ccccc2c1O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate?
The InChIKey is SILLSTNWWIQZTM-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14(24)19(22(27)28-13-15-7-3-2-4-8-15)23-21(26)18-12-11-16-9-5-6-10-17(16)20(18)25/h2-12,14,19,24-25H,13H2,1H3,(H,23,26)/t14-,19+/m1/s1.
What are the key properties of benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate?
benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate has a molecular weight of 379.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-hydroxy-2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoate is sourced from PubChem (CID 162657457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).