(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid

C14H21N3O7 — CID 126504089

IUPAC(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid
SMILESCc1ccc([N+](=O)[O-])c(OC[C@H](NC(O)OC(C)(C)C)C(=O)O)n1
InChIInChI=1S/C14H21N3O7/c1-8-5-6-10(17(21)22)11(15-8)23-7-9(12(18)19)16-13(20)24-14(2,3)4/h5-6,9,13,16,20H,7H2,1-4H3,(H,18,19)/t9-,13?/m0/s1
InChIKeyWBWLHHPJUHKHCS-LLTODGECSA-N
MW343.34 g/mol
LogP0.81
Rot. Bonds8

About (2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid

(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid (PubChem CID 126504089) has the molecular formula C14H21N3O7 and a molecular weight of 343.34 g/mol. Its IUPAC name is (2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid
PubChem CID126504089
Molecular FormulaC14H21N3O7
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Name(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid
SMILESCc1ccc([N+](=O)[O-])c(OC[C@H](NC(O)OC(C)(C)C)C(=O)O)n1
InChIInChI=1S/C14H21N3O7/c1-8-5-6-10(17(21)22)11(15-8)23-7-9(12(18)19)16-13(20)24-14(2,3)4/h5-6,9,13,16,20H,7H2,1-4H3,(H,18,19)/t9-,13?/m0/s1
InChIKeyWBWLHHPJUHKHCS-LLTODGECSA-N
XLogP0.81
TPSA144.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-methyl-3-nitropyridine
CID 133057492
tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide
CID 159405192
O-(6-methyl-3-nitro-2-pyridinyl)hydroxylamine
CID 81137851
N-[2-[(6-methyl-3-nitro-2-pyridinyl)oxy]ethyl]propan-1-amine
CID 81137582
2,4-dimethyl-1-[(6-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 81139120
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 81131671
2-methyl-6-[(6-methyl-3-nitro-2-pyridinyl)amino]heptanoic acid
CID 81139931
6-ethoxy-5-nitropyridine-2-carboxylic acid
CID 114403118
2-[(6-methyl-3-nitro-2-pyridinyl)amino]-1-phenylethanol
CID 81138787
N-tert-butyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 81333468
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid (CID 126504089) is (2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid is Cc1ccc([N+](=O)[O-])c(OC[C@H](NC(O)OC(C)(C)C)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid?
The InChIKey is WBWLHHPJUHKHCS-LLTODGECSA-N. The full InChI is InChI=1S/C14H21N3O7/c1-8-5-6-10(17(21)22)11(15-8)23-7-9(12(18)19)16-13(20)24-14(2,3)4/h5-6,9,13,16,20H,7H2,1-4H3,(H,18,19)/t9-,13?/m0/s1.
What are the key properties of (2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid?
(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid has a molecular weight of 343.34 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propanoic acid is sourced from PubChem (CID 126504089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).