[[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate

C21H32N2O6 — CID 163764546

IUPAC[[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate
SMILESCOC(=O)[C@H](CCCC(C)(C)NC(=O)OC(C)(C)C)NOC(=O)c1ccccc1
InChIInChI=1S/C21H32N2O6/c1-20(2,3)28-19(26)22-21(4,5)14-10-13-16(18(25)27-6)23-29-17(24)15-11-8-7-9-12-15/h7-9,11-12,16,23H,10,13-14H2,1-6H3,(H,22,26)/t16-/m0/s1
InChIKeyMBCQGSBXHVWDBE-INIZCTEOSA-N
MW408.50 g/mol
LogP3.36
Rot. Bonds9

About [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate

[[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate (PubChem CID 163764546) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate.

Molecular Properties

Compound Name[[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate
PubChem CID163764546
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name[[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate
SMILESCOC(=O)[C@H](CCCC(C)(C)NC(=O)OC(C)(C)C)NOC(=O)c1ccccc1
InChIInChI=1S/C21H32N2O6/c1-20(2,3)28-19(26)22-21(4,5)14-10-13-16(18(25)27-6)23-29-17(24)15-11-8-7-9-12-15/h7-9,11-12,16,23H,10,13-14H2,1-6H3,(H,22,26)/t16-/m0/s1
InChIKeyMBCQGSBXHVWDBE-INIZCTEOSA-N
XLogP3.36
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate with MolForge

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Related Compounds

(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 147395256
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
[[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate
CID 162621077
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-phenylpentanoic acid
CID 174469456
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
[[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate
CID 177180750
[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
CID 169437028

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate?
The IUPAC name of [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate (CID 163764546) is [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate.
What is the SMILES notation for [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate?
The canonical SMILES for [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate is COC(=O)[C@H](CCCC(C)(C)NC(=O)OC(C)(C)C)NOC(=O)c1ccccc1.
What is the InChIKey of [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate?
The InChIKey is MBCQGSBXHVWDBE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-20(2,3)28-19(26)22-21(4,5)14-10-13-16(18(25)27-6)23-29-17(24)15-11-8-7-9-12-15/h7-9,11-12,16,23H,10,13-14H2,1-6H3,(H,22,26)/t16-/m0/s1.
What are the key properties of [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate?
[[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate has a molecular weight of 408.50 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate is sourced from PubChem (CID 163764546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).