methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate

C17H24N2O5 — CID 95317119

IUPACmethyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate
SMILESCCC[C@](C)(NCC(=O)Nc1cccc(C(=O)OC)c1)C(=O)OC
InChIInChI=1S/C17H24N2O5/c1-5-9-17(2,16(22)24-4)18-11-14(20)19-13-8-6-7-12(10-13)15(21)23-3/h6-8,10,18H,5,9,11H2,1-4H3,(H,19,20)/t17-/m0/s1
InChIKeyYQFRKNLGHMSSOT-KRWDZBQOSA-N
MW336.39 g/mol
LogP1.73
Rot. Bonds8

About methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate

methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate (PubChem CID 95317119) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate
PubChem CID95317119
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate
SMILESCCC[C@](C)(NCC(=O)Nc1cccc(C(=O)OC)c1)C(=O)OC
InChIInChI=1S/C17H24N2O5/c1-5-9-17(2,16(22)24-4)18-11-14(20)19-13-8-6-7-12(10-13)15(21)23-3/h6-8,10,18H,5,9,11H2,1-4H3,(H,19,20)/t17-/m0/s1
InChIKeyYQFRKNLGHMSSOT-KRWDZBQOSA-N
XLogP1.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid
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methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 112999894
N-(3-acetylphenyl)-2-(tert-butylamino)acetamide
CID 31628083
2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789138
methyl 3-[[2-(2-ethylanilino)acetyl]amino]benzoate
CID 109007616
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
CID 61254044
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-(decanoylamino)benzoate
CID 142485980
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
methyl 3-[[2-(prop-2-ynylamino)acetyl]amino]benzoate
CID 71627760

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate (CID 95317119) is methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate is CCC[C@](C)(NCC(=O)Nc1cccc(C(=O)OC)c1)C(=O)OC.
What is the InChIKey of methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate?
The InChIKey is YQFRKNLGHMSSOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-5-9-17(2,16(22)24-4)18-11-14(20)19-13-8-6-7-12(10-13)15(21)23-3/h6-8,10,18H,5,9,11H2,1-4H3,(H,19,20)/t17-/m0/s1.
What are the key properties of methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate?
methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate has a molecular weight of 336.39 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 95317119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).