(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid

C18H27N3O5 — CID 135151898

IUPAC(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
SMILESCC(C)CN(c1ncc([C@H](C)CC(=O)O)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C18H27N3O5/c1-12(2)11-20(15-4-6-26-7-5-15)18-16(21(24)25)9-14(10-19-18)13(3)8-17(22)23/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyKLZMZGDSWNHSJA-CYBMUJFWSA-N
MW365.43 g/mol
LogP3.21
Rot. Bonds8

About (3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid

(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid (PubChem CID 135151898) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
PubChem CID135151898
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
SMILESCC(C)CN(c1ncc([C@H](C)CC(=O)O)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C18H27N3O5/c1-12(2)11-20(15-4-6-26-7-5-15)18-16(21(24)25)9-14(10-19-18)13(3)8-17(22)23/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyKLZMZGDSWNHSJA-CYBMUJFWSA-N
XLogP3.21
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid?
The IUPAC name of (3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid (CID 135151898) is (3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid.
What is the SMILES notation for (3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid?
The canonical SMILES for (3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid is CC(C)CN(c1ncc([C@H](C)CC(=O)O)cc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of (3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid?
The InChIKey is KLZMZGDSWNHSJA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-12(2)11-20(15-4-6-26-7-5-15)18-16(21(24)25)9-14(10-19-18)13(3)8-17(22)23/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid?
(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid is sourced from PubChem (CID 135151898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).