methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

C16H22BrN3O5 — CID 176904641

IUPACmethyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccc(Br)nc1
InChIInChI=1S/C16H22BrN3O5/c1-16(2,3)25-15(23)19-9-13(21)20-11(7-14(22)24-4)10-5-6-12(17)18-8-10/h5-6,8,11H,7,9H2,1-4H3,(H,19,23)(H,20,21)/t11-/m0/s1
InChIKeyRJMYUXCGGBYGQC-NSHDSACASA-N
MW416.27 g/mol
LogP2.09
Rot. Bonds6

About methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (PubChem CID 176904641) has the molecular formula C16H22BrN3O5 and a molecular weight of 416.27 g/mol. Its IUPAC name is methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
PubChem CID176904641
Molecular FormulaC16H22BrN3O5
Molecular Weight416.27 g/mol
Exact Mass415.07
IUPAC Namemethyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccc(Br)nc1
InChIInChI=1S/C16H22BrN3O5/c1-16(2,3)25-15(23)19-9-13(21)20-11(7-14(22)24-4)10-5-6-12(17)18-8-10/h5-6,8,11H,7,9H2,1-4H3,(H,19,23)(H,20,21)/t11-/m0/s1
InChIKeyRJMYUXCGGBYGQC-NSHDSACASA-N
XLogP2.09
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate 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 (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849280
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
CID 165494395
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7016833
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
methyl (3S)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849279
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate
CID 157141202
methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
CID 166903673
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (CID 176904641) is methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccc(Br)nc1.
What is the InChIKey of methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The InChIKey is RJMYUXCGGBYGQC-NSHDSACASA-N. The full InChI is InChI=1S/C16H22BrN3O5/c1-16(2,3)25-15(23)19-9-13(21)20-11(7-14(22)24-4)10-5-6-12(17)18-8-10/h5-6,8,11H,7,9H2,1-4H3,(H,19,23)(H,20,21)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate has a molecular weight of 416.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 176904641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).