tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate

C18H21N3O4 — CID 71565363

IUPACtert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(22)14(12-13-8-5-4-6-9-13)20-16-15(21(23)24)10-7-11-19-16/h4-11,14H,12H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyLDXHPKHCJOHVNH-AWEZNQCLSA-N
MW343.38 g/mol
LogP3.35
Rot. Bonds6

About tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate

tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate (PubChem CID 71565363) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate
PubChem CID71565363
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Nametert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(22)14(12-13-8-5-4-6-9-13)20-16-15(21(23)24)10-7-11-19-16/h4-11,14H,12H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyLDXHPKHCJOHVNH-AWEZNQCLSA-N
XLogP3.35
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Nitro-phenyl)-3-{2-[4-(pyridin-2-ylamino)-butyrylamino]-acetylamino}-propionic acid
CID 10993678
3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-3-(3-nitro-phenyl)-propionic acid
CID 11133736
2-Acetylamino-N-(3'-nitro-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-yl)-3-phenyl-propionamide
CID 3232411
2-acetamido-3-(2-fluorophenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide
CID 3232450
2-acetamido-3-(4-fluorophenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide
CID 3232496
N-(5-nitropyridin-2-yl)-L-phenylalanine
CID 8069600
2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]propanamide
CID 3232403
2-acetamido-3-(4-methylphenyl)-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]propanamide
CID 3232421
2-acetamido-3-(3-fluorophenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide
CID 3232505
ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylimino]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137660672
2-[4-[(5-Nitro-2-pyridinyl)amino]phenyl]propanoic acid
CID 13054259
Ethyl 3-phenyl-2-(pyridin-2-ylcarbamothioylamino)propanoate
CID 44319678

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate (CID 71565363) is tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate?
The InChIKey is LDXHPKHCJOHVNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-18(2,3)25-17(22)14(12-13-8-5-4-6-9-13)20-16-15(21(23)24)10-7-11-19-16/h4-11,14H,12H2,1-3H3,(H,19,20)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate has a molecular weight of 343.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 71565363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).