methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate

C16H22N2O5 — CID 11110067

IUPACmethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-10(17-15(21)23-16(2,3)4)13(19)18-12-8-6-7-11(9-12)14(20)22-5/h6-10H,1-5H3,(H,17,21)(H,18,19)/t10-/m0/s1
InChIKeyJBOSBCYWRNARRW-JTQLQIEISA-N
MW322.36 g/mol
LogP2.32
Rot. Bonds4

About methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate

methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate (PubChem CID 11110067) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
PubChem CID11110067
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-10(17-15(21)23-16(2,3)4)13(19)18-12-8-6-7-11(9-12)14(20)22-5/h6-10H,1-5H3,(H,17,21)(H,18,19)/t10-/m0/s1
InChIKeyJBOSBCYWRNARRW-JTQLQIEISA-N
XLogP2.32
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate
CID 134055695
tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 56509967
methyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811767
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811804
3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid
CID 102088002

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate (CID 11110067) is methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
The InChIKey is JBOSBCYWRNARRW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10(17-15(21)23-16(2,3)4)13(19)18-12-8-6-7-11(9-12)14(20)22-5/h6-10H,1-5H3,(H,17,21)(H,18,19)/t10-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate has a molecular weight of 322.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate is sourced from PubChem (CID 11110067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).