methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate

C16H22N2O5 — CID 40597076

IUPACmethyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate
SMILESCC[C@@H](C)C(NC(=O)Nc1ccccc1C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22N2O5/c1-5-10(2)13(15(20)23-4)18-16(21)17-12-9-7-6-8-11(12)14(19)22-3/h6-10,13H,5H2,1-4H3,(H2,17,18,21)/t10-,13?/m1/s1
InChIKeyVYMJKAQJYDJFOV-VUUHIHSGSA-N
MW322.36 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate

methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate (PubChem CID 40597076) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate
PubChem CID40597076
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate
SMILESCC[C@@H](C)C(NC(=O)Nc1ccccc1C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22N2O5/c1-5-10(2)13(15(20)23-4)18-16(21)17-12-9-7-6-8-11(12)14(19)22-3/h6-10,13H,5H2,1-4H3,(H2,17,18,21)/t10-,13?/m1/s1
InChIKeyVYMJKAQJYDJFOV-VUUHIHSGSA-N
XLogP2.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289420
methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
CID 108941876
methyl 2-[[2-(ethylamino)benzoyl]amino]-3-methylpentanoate
CID 63107982
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
methyl (2S,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoate
CID 7033926
methyl 2-[3-(ethylamino)butanoylamino]benzoate
CID 62838261
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
methyl (2R,3S)-3-methyl-2-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]pentanoate
CID 7692500
methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate
CID 3637145
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 945899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate (CID 40597076) is methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate is CC[C@@H](C)C(NC(=O)Nc1ccccc1C(=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate?
The InChIKey is VYMJKAQJYDJFOV-VUUHIHSGSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-5-10(2)13(15(20)23-4)18-16(21)17-12-9-7-6-8-11(12)14(19)22-3/h6-10,13H,5H2,1-4H3,(H2,17,18,21)/t10-,13?/m1/s1.
What are the key properties of methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate?
methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate has a molecular weight of 322.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 40597076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).