methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate

C19H27N3O5 — CID 59610415

IUPACmethyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CN(Cc2ccccc2)C[C@H]1C(=O)OC)C(C)C
InChIInChI=1S/C19H27N3O5/c1-13(2)16(20-19(25)27-4)17(23)22-12-21(11-15(22)18(24)26-3)10-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3,(H,20,25)/t15-,16-/m0/s1
InChIKeyXJDLSWXDDKCSQH-HOTGVXAUSA-N
MW377.44 g/mol
LogP1.21
Rot. Bonds6

About methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate

methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate (PubChem CID 59610415) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
PubChem CID59610415
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Namemethyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CN(Cc2ccccc2)C[C@H]1C(=O)OC)C(C)C
InChIInChI=1S/C19H27N3O5/c1-13(2)16(20-19(25)27-4)17(23)22-12-21(11-15(22)18(24)26-3)10-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3,(H,20,25)/t15-,16-/m0/s1
InChIKeyXJDLSWXDDKCSQH-HOTGVXAUSA-N
XLogP1.21
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidine-4-carboxylate
CID 66620828
methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
CID 59610280
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441244
methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate
CID 175300751
benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 122427898
3-benzylimidazolidine-1,5-dicarboxylic acid
CID 123700435
methyl 4-benzyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783614
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 66877051
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate (CID 59610415) is methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate is COC(=O)N[C@H](C(=O)N1CN(Cc2ccccc2)C[C@H]1C(=O)OC)C(C)C.
What is the InChIKey of methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate?
The InChIKey is XJDLSWXDDKCSQH-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-13(2)16(20-19(25)27-4)17(23)22-12-21(11-15(22)18(24)26-3)10-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3,(H,20,25)/t15-,16-/m0/s1.
What are the key properties of methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate?
methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate is sourced from PubChem (CID 59610415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).