methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C19H26N2O4 — CID 123401261

IUPACmethyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILES[C-]#[N+]c1ccc(C(C)(C)[C@@H](C(=O)OC)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21(7)15(16(22)24-8)19(4,5)13-9-11-14(20-6)12-10-13/h9-12,15H,1-5,7-8H3/t15-/m1/s1
InChIKeyKIDSJRBWSUJKCJ-OAHLLOKOSA-N
MW346.43 g/mol
LogP3.92
Rot. Bonds4

About methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 123401261) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID123401261
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILES[C-]#[N+]c1ccc(C(C)(C)[C@@H](C(=O)OC)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21(7)15(16(22)24-8)19(4,5)13-9-11-14(20-6)12-10-13/h9-12,15H,1-5,7-8H3/t15-/m1/s1
InChIKeyKIDSJRBWSUJKCJ-OAHLLOKOSA-N
XLogP3.92
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate 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 (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477
4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid
CID 175009272
methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
CID 21032156
3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 176659751
(2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 158073072
dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 169193333
tert-butyl 4-isocyanobenzoate
CID 91619162
methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate
CID 129189325
methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440
methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate
CID 123478698
tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 21032367

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 123401261) is methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is [C-]#[N+]c1ccc(C(C)(C)[C@@H](C(=O)OC)N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is KIDSJRBWSUJKCJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21(7)15(16(22)24-8)19(4,5)13-9-11-14(20-6)12-10-13/h9-12,15H,1-5,7-8H3/t15-/m1/s1.
What are the key properties of methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 346.43 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 123401261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).