methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate

C19H28N2O5 — CID 15540458

IUPACmethyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O5/c1-12(2)11-15(21-18(24)26-19(3,4)5)16(22)20-14-9-7-13(8-10-14)17(23)25-6/h7-10,12,15H,11H2,1-6H3,(H,20,22)(H,21,24)/t15-/m0/s1
InChIKeyNMKATRCPRDMIBH-HNNXBMFYSA-N
MW364.44 g/mol
LogP3.35
Rot. Bonds6

About methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate

methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate (PubChem CID 15540458) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
PubChem CID15540458
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Namemethyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O5/c1-12(2)11-15(21-18(24)26-19(3,4)5)16(22)20-14-9-7-13(8-10-14)17(23)25-6/h7-10,12,15H,11H2,1-6H3,(H,20,22)(H,21,24)/t15-/m0/s1
InChIKeyNMKATRCPRDMIBH-HNNXBMFYSA-N
XLogP3.35
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404735
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate
CID 6453882
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 175514026
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate (CID 15540458) is methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate?
The InChIKey is NMKATRCPRDMIBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-12(2)11-15(21-18(24)26-19(3,4)5)16(22)20-14-9-7-13(8-10-14)17(23)25-6/h7-10,12,15H,11H2,1-6H3,(H,20,22)(H,21,24)/t15-/m0/s1.
What are the key properties of methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate?
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate has a molecular weight of 364.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate is sourced from PubChem (CID 15540458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).