methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate

C14H15ClN2O6 — CID 9278128

IUPACmethyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C14H15ClN2O6/c1-22-13(20)9(7-18)16-12(19)4-5-17-10-3-2-8(15)6-11(10)23-14(17)21/h2-3,6,9,18H,4-5,7H2,1H3,(H,16,19)/t9-/m0/s1
InChIKeyXSFAZHCVPJCSNQ-VIFPVBQESA-N
MW342.74 g/mol
LogP0.29
Rot. Bonds6

About methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate

methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate (PubChem CID 9278128) has the molecular formula C14H15ClN2O6 and a molecular weight of 342.74 g/mol. Its IUPAC name is methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
PubChem CID9278128
Molecular FormulaC14H15ClN2O6
Molecular Weight342.74 g/mol
Exact Mass342.06
IUPAC Namemethyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C14H15ClN2O6/c1-22-13(20)9(7-18)16-12(19)4-5-17-10-3-2-8(15)6-11(10)23-14(17)21/h2-3,6,9,18H,4-5,7H2,1H3,(H,16,19)/t9-/m0/s1
InChIKeyXSFAZHCVPJCSNQ-VIFPVBQESA-N
XLogP0.29
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 9181609
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 9033009
(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
CID 9470712
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 9138610
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 9255702
methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 8986905
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9138841
[(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium
CID 8938389
methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate
CID 8986799
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396885
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 9225411

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate (CID 9278128) is methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)CCn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate?
The InChIKey is XSFAZHCVPJCSNQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15ClN2O6/c1-22-13(20)9(7-18)16-12(19)4-5-17-10-3-2-8(15)6-11(10)23-14(17)21/h2-3,6,9,18H,4-5,7H2,1H3,(H,16,19)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate?
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate has a molecular weight of 342.74 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate is sourced from PubChem (CID 9278128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).