(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid

C14H19N3O7 — CID 130314077

IUPAC(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
SMILESC[C@H](Oc1cccnc1[N+](=O)[O-])[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H19N3O7/c1-8(23-9-6-5-7-15-11(9)17(21)22)10(12(18)19)16-13(20)24-14(2,3)4/h5-8,10H,1-4H3,(H,16,20)(H,18,19)/t8-,10-/m0/s1
InChIKeyZTXRGPZOEDJLQL-WPRPVWTQSA-N
MW341.32 g/mol
LogP1.74
Rot. Bonds6

About (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid

(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid (PubChem CID 130314077) has the molecular formula C14H19N3O7 and a molecular weight of 341.32 g/mol. Its IUPAC name is (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
PubChem CID130314077
Molecular FormulaC14H19N3O7
Molecular Weight341.32 g/mol
Exact Mass341.12
IUPAC Name(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
SMILESC[C@H](Oc1cccnc1[N+](=O)[O-])[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H19N3O7/c1-8(23-9-6-5-7-15-11(9)17(21)22)10(12(18)19)16-13(20)24-14(2,3)4/h5-8,10H,1-4H3,(H,16,20)(H,18,19)/t8-,10-/m0/s1
InChIKeyZTXRGPZOEDJLQL-WPRPVWTQSA-N
XLogP1.74
TPSA140.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)oxy]butanoic acid
CID 130314172
(3R)-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 103547811
(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67722195
2-[(2-nitro-3-pyridinyl)oxy]-N-phenylpropanamide
CID 18077545
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 90037055
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 125458568
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
CID 162467591
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid
CID 124654287
(2-nitro-3-pyridinyl) N-methylcarbamate
CID 45116340
2-[(2-nitro-3-pyridinyl)oxy]-N-(propan-2-ylcarbamoyl)acetamide
CID 3493079
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid?
The IUPAC name of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid (CID 130314077) is (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid is C[C@H](Oc1cccnc1[N+](=O)[O-])[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid?
The InChIKey is ZTXRGPZOEDJLQL-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H19N3O7/c1-8(23-9-6-5-7-15-11(9)17(21)22)10(12(18)19)16-13(20)24-14(2,3)4/h5-8,10H,1-4H3,(H,16,20)(H,18,19)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid?
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid has a molecular weight of 341.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid is sourced from PubChem (CID 130314077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).