(2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid

C11H15N3O4 — CID 120964347

IUPAC(2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
SMILESCc1cnc(N[C@H](C(=O)O)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-6(2)9(11(15)16)13-10-8(14(17)18)4-7(3)5-12-10/h4-6,9H,1-3H3,(H,12,13)(H,15,16)/t9-/m0/s1
InChIKeyCYINJEXDJRREJX-VIFPVBQESA-N
MW253.26 g/mol
LogP1.82
Rot. Bonds5

About (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid

(2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid (PubChem CID 120964347) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
PubChem CID120964347
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
SMILESCc1cnc(N[C@H](C(=O)O)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-6(2)9(11(15)16)13-10-8(14(17)18)4-7(3)5-12-10/h4-6,9H,1-3H3,(H,12,13)(H,15,16)/t9-/m0/s1
InChIKeyCYINJEXDJRREJX-VIFPVBQESA-N
XLogP1.82
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid with MolForge

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Related Compounds

tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate
CID 133452177
2-[(5-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 66278043
(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 120964337
N-(1-cyclopropylethyl)-5-methyl-3-nitropyridin-2-amine
CID 66280695
5-methyl-N-(5-methylhexan-2-yl)-3-nitropyridin-2-amine
CID 66278295
5-methyl-3-nitro-N-(1-phenylpropan-2-yl)pyridin-2-amine
CID 66279610
5-methyl-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridin-2-amine
CID 102913909
N-(1-cyclopentylethyl)-5-methyl-3-nitropyridin-2-amine
CID 66278957
N-(1-cyclopropylpropan-2-yl)-5-methyl-3-nitropyridin-2-amine
CID 66278519
4-[(5-methyl-3-nitro-2-pyridinyl)amino]butan-2-ol
CID 66281150
5-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridin-2-amine
CID 66278508
N-[1-(2-chlorophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66279384

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid (CID 120964347) is (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid is Cc1cnc(N[C@H](C(=O)O)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid?
The InChIKey is CYINJEXDJRREJX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O4/c1-6(2)9(11(15)16)13-10-8(14(17)18)4-7(3)5-12-10/h4-6,9H,1-3H3,(H,12,13)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid?
(2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid has a molecular weight of 253.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 120964347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).