methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate

C21H30N2O4 — CID 40799907

IUPACmethyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)cc1
InChIInChI=1S/C21H30N2O4/c1-14(2)18(23-19(24)16-7-5-4-6-8-16)20(25)22-13-15-9-11-17(12-10-15)21(26)27-3/h9-12,14,16,18H,4-8,13H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyZYMJSCDDLCBGRO-SFHVURJKSA-N
MW374.48 g/mol
LogP2.81
Rot. Bonds7

About methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate

methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate (PubChem CID 40799907) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate
PubChem CID40799907
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)cc1
InChIInChI=1S/C21H30N2O4/c1-14(2)18(23-19(24)16-7-5-4-6-8-16)20(25)22-13-15-9-11-17(12-10-15)21(26)27-3/h9-12,14,16,18H,4-8,13H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyZYMJSCDDLCBGRO-SFHVURJKSA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

N-[1-[[4-(dimethylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 18137263
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
CID 9112842
N-[3-methyl-1-oxo-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]cyclohexanecarboxamide
CID 24595817
N-[1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 4191585
methyl 4-[[[(2S)-2-(cyclopentanecarbonylamino)propanoyl]-methylamino]methyl]benzoate
CID 95319557
methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate
CID 46559699
N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 18137229
N-[(2R)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 40898931
N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 40898930
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
CID 145465923
N-[4-[[[2-(carbamoylamino)-3-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 42927190
N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
CID 4836805

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate (CID 40799907) is methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)cc1.
What is the InChIKey of methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate?
The InChIKey is ZYMJSCDDLCBGRO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14(2)18(23-19(24)16-7-5-4-6-8-16)20(25)22-13-15-9-11-17(12-10-15)21(26)27-3/h9-12,14,16,18H,4-8,13H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate?
methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate has a molecular weight of 374.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate is sourced from PubChem (CID 40799907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).