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

C16H22N2O5 — CID 70481332

IUPACmethyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)N(C(N)=O)c1ccccc1C(=O)OC
InChIInChI=1S/C16H22N2O5/c1-5-10(2)13(15(20)23-4)18(16(17)21)12-9-7-6-8-11(12)14(19)22-3/h6-10,13H,5H2,1-4H3,(H2,17,21)/t10-,13-/m0/s1
InChIKeyKBMHMPYHIXQCFU-GWCFXTLKSA-N
MW322.36 g/mol
LogP1.95
Rot. Bonds6

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

methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate (PubChem CID 70481332) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate
PubChem CID70481332
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)N(C(N)=O)c1ccccc1C(=O)OC
InChIInChI=1S/C16H22N2O5/c1-5-10(2)13(15(20)23-4)18(16(17)21)12-9-7-6-8-11(12)14(19)22-3/h6-10,13H,5H2,1-4H3,(H2,17,21)/t10-,13-/m0/s1
InChIKeyKBMHMPYHIXQCFU-GWCFXTLKSA-N
XLogP1.95
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate
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methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
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methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
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methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
methyl 2-[1-cyanopropyl(methyl)amino]benzoate
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methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
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di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025983
methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate
CID 40597076

Frequently Asked Questions

What is the IUPAC name of methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate (CID 70481332) is methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate is CC[C@H](C)[C@@H](C(=O)OC)N(C(N)=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate?
The InChIKey is KBMHMPYHIXQCFU-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-5-10(2)13(15(20)23-4)18(16(17)21)12-9-7-6-8-11(12)14(19)22-3/h6-10,13H,5H2,1-4H3,(H2,17,21)/t10-,13-/m0/s1.
What are the key properties of methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate?
methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate has a molecular weight of 322.36 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate is sourced from PubChem (CID 70481332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).