tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C26H28N4O6 — CID 58812170

IUPACtert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H28N4O6/c1-26(2,3)36-24(31)21(29-25(32)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)28-23-22(30(33)34)10-7-15-27-23/h4-15,21H,16-17H2,1-3H3,(H,27,28)(H,29,32)/t21-/m0/s1
InChIKeyPUJNAYDOMAIIFL-NRFANRHFSA-N
MW492.53 g/mol
LogP4.91
Rot. Bonds9

About tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 58812170) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID58812170
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Nametert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H28N4O6/c1-26(2,3)36-24(31)21(29-25(32)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)28-23-22(30(33)34)10-7-15-27-23/h4-15,21H,16-17H2,1-3H3,(H,27,28)(H,29,32)/t21-/m0/s1
InChIKeyPUJNAYDOMAIIFL-NRFANRHFSA-N
XLogP4.91
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.91
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'}

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Related Compounds

4-(5-Nitro-pyridin-2-ylamino)-benzoic acid butyl ester
CID 2842440
ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylimino]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137635407
Benzyl 4-(5-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 172436974
(4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 10188733
methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate
CID 11978612
methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate
CID 11978727
methyl (2R)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate
CID 57626363
Benzyl 3-[[2-[4-[(4-methylpyridin-2-yl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid
CID 70013233
Tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
CID 70319430
Methyl 2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate
CID 73160089
(2S)-3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid
CID 142490851
3-[6-(Dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid
CID 146471558

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 58812170) is tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PUJNAYDOMAIIFL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-26(2,3)36-24(31)21(29-25(32)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)28-23-22(30(33)34)10-7-15-27-23/h4-15,21H,16-17H2,1-3H3,(H,27,28)(H,29,32)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 492.53 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 58812170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).