ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate

C21H26N4O6 — CID 25066430

IUPACethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1cccc(Nc2ncccc2[N+](=O)[O-])c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H26N4O6/c1-5-30-19(26)16(24-20(27)31-21(2,3)4)13-14-8-6-9-15(12-14)23-18-17(25(28)29)10-7-11-22-18/h6-12,16H,5,13H2,1-4H3,(H,22,23)(H,24,27)/t16-/m0/s1
InChIKeySUIVWJBVFJKHCK-INIZCTEOSA-N
MW430.46 g/mol
LogP3.73
Rot. Bonds8

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate (PubChem CID 25066430) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
PubChem CID25066430
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1cccc(Nc2ncccc2[N+](=O)[O-])c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H26N4O6/c1-5-30-19(26)16(24-20(27)31-21(2,3)4)13-14-8-6-9-15(12-14)23-18-17(25(28)29)10-7-11-22-18/h6-12,16H,5,13H2,1-4H3,(H,22,23)(H,24,27)/t16-/m0/s1
InChIKeySUIVWJBVFJKHCK-INIZCTEOSA-N
XLogP3.73
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
CID 71565361
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
CID 168913128

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate (CID 25066430) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate is CCOC(=O)[C@H](Cc1cccc(Nc2ncccc2[N+](=O)[O-])c1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
The InChIKey is SUIVWJBVFJKHCK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-5-30-19(26)16(24-20(27)31-21(2,3)4)13-14-8-6-9-15(12-14)23-18-17(25(28)29)10-7-11-22-18/h6-12,16H,5,13H2,1-4H3,(H,22,23)(H,24,27)/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate has a molecular weight of 430.46 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate is sourced from PubChem (CID 25066430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).