methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate

C21H28N4O5 — CID 71045175

IUPACmethyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2cnn(C)c2)cc1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28N4O5/c1-13(23-20(28)30-21(2,3)4)17(19(27)29-6)24-18(26)15-9-7-14(8-10-15)16-11-22-25(5)12-16/h7-13,17H,1-6H3,(H,23,28)(H,24,26)/t13-,17+/m1/s1
InChIKeyXZJAYMPTIRNPFQ-DYVFJYSZSA-N
MW416.48 g/mol
LogP2.27
Rot. Bonds6

About methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate

methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate (PubChem CID 71045175) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate
PubChem CID71045175
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Namemethyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2cnn(C)c2)cc1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28N4O5/c1-13(23-20(28)30-21(2,3)4)17(19(27)29-6)24-18(26)15-9-7-14(8-10-15)16-11-22-25(5)12-16/h7-13,17H,1-6H3,(H,23,28)(H,24,26)/t13-,17+/m1/s1
InChIKeyXZJAYMPTIRNPFQ-DYVFJYSZSA-N
XLogP2.27
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]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,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70868505
methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118161235
methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate
CID 71045221
4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158490124
tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 97179370
tert-butyl N-[(1R)-1-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 99839688
(2S)-3-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 28742450
tert-butyl N-[5-amino-4-methyl-3-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamate
CID 156562576
methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172543615
methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172543652
1-methyl-N-propan-2-ylpyrazole-4-carboxamide;molecular hydrogen
CID 169175366
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate (CID 71045175) is methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2cnn(C)c2)cc1)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate?
The InChIKey is XZJAYMPTIRNPFQ-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-13(23-20(28)30-21(2,3)4)17(19(27)29-6)24-18(26)15-9-7-14(8-10-15)16-11-22-25(5)12-16/h7-13,17H,1-6H3,(H,23,28)(H,24,26)/t13-,17+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate?
methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate has a molecular weight of 416.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 71045175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).