methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate

C21H30N2O5 — CID 156857843

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
SMILESCOC(=O)[C@H](CCC(=O)N1CCCCc2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O5/c1-21(2,3)28-20(26)22-16(19(25)27-4)12-13-18(24)23-14-8-7-10-15-9-5-6-11-17(15)23/h5-6,9,11,16H,7-8,10,12-14H2,1-4H3,(H,22,26)/t16-/m0/s1
InChIKeyGHQAZTWDYLYMIL-INIZCTEOSA-N
MW390.48 g/mol
LogP3.20
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate (PubChem CID 156857843) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
PubChem CID156857843
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
SMILESCOC(=O)[C@H](CCC(=O)N1CCCCc2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O5/c1-21(2,3)28-20(26)22-16(19(25)27-4)12-13-18(24)23-14-8-7-10-15-9-5-6-11-17(15)23/h5-6,9,11,16H,7-8,10,12-14H2,1-4H3,(H,22,26)/t16-/m0/s1
InChIKeyGHQAZTWDYLYMIL-INIZCTEOSA-N
XLogP3.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate with MolForge

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Related Compounds

methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 57065877
tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553563
5-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpentan-1-one
CID 82683241
2-[(2-methylpropan-2-yl)oxy]-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 112605474
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate
CID 84551509
2-(tert-butylamino)-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 78928291
methyl 3-[1-(2,6-dichlorobenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68842560
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
4-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butan-1-one;hydrochloride
CID 119294298

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate (CID 156857843) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate is COC(=O)[C@H](CCC(=O)N1CCCCc2ccccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate?
The InChIKey is GHQAZTWDYLYMIL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-21(2,3)28-20(26)22-16(19(25)27-4)12-13-18(24)23-14-8-7-10-15-9-5-6-11-17(15)23/h5-6,9,11,16H,7-8,10,12-14H2,1-4H3,(H,22,26)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate has a molecular weight of 390.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate is sourced from PubChem (CID 156857843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).