benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C24H35N3O5 — CID 166204594

IUPACbenzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCN1CCC2(CC1)CCN2C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-23(2,3)32-22(30)25-19(16-20(28)31-17-18-8-6-5-7-9-18)21(29)27-15-12-24(27)10-13-26(4)14-11-24/h5-9,19H,10-17H2,1-4H3,(H,25,30)/t19-/m0/s1
InChIKeyQFUKETFEHFVEDX-IBGZPJMESA-N
MW445.56 g/mol
LogP2.71
Rot. Bonds6

About benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 166204594) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID166204594
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Namebenzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCN1CCC2(CC1)CCN2C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-23(2,3)32-22(30)25-19(16-20(28)31-17-18-8-6-5-7-9-18)21(29)27-15-12-24(27)10-13-26(4)14-11-24/h5-9,19H,10-17H2,1-4H3,(H,25,30)/t19-/m0/s1
InChIKeyQFUKETFEHFVEDX-IBGZPJMESA-N
XLogP2.71
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
CID 22874536
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
CID 130431957
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 166204594) is benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CN1CCC2(CC1)CCN2C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is QFUKETFEHFVEDX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H35N3O5/c1-23(2,3)32-22(30)25-19(16-20(28)31-17-18-8-6-5-7-9-18)21(29)27-15-12-24(27)10-13-26(4)14-11-24/h5-9,19H,10-17H2,1-4H3,(H,25,30)/t19-/m0/s1.
What are the key properties of benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 445.56 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 166204594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).