methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate

C19H17ClN2O5 — CID 8986905

IUPACmethyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClN2O5/c1-26-18(24)14(9-12-5-3-2-4-6-12)21-17(23)11-22-15-8-7-13(20)10-16(15)27-19(22)25/h2-8,10,14H,9,11H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyMTKNQYJMMZGCNP-AWEZNQCLSA-N
MW388.81 g/mol
LogP2.15
Rot. Bonds6

About methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 8986905) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID8986905
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Namemethyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClN2O5/c1-26-18(24)14(9-12-5-3-2-4-6-12)21-17(23)11-22-15-8-7-13(20)10-16(15)27-19(22)25/h2-8,10,14H,9,11H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyMTKNQYJMMZGCNP-AWEZNQCLSA-N
XLogP2.15
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate
CID 8986799
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8986893
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
benzyl-[2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]ethyl]-methylazanium
CID 5092486
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-thiophen-2-ylpropan-2-yl)acetamide
CID 46964428
(3-hydroxyphenyl)methyl 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 121403491
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 8986115
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate
CID 8541759
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 46963246

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate (CID 8986905) is methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is MTKNQYJMMZGCNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-26-18(24)14(9-12-5-3-2-4-6-12)21-17(23)11-22-15-8-7-13(20)10-16(15)27-19(22)25/h2-8,10,14H,9,11H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 388.81 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 8986905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).