(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid

C10H12ClN3O4 — CID 120964337

IUPAC(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1ncc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C10H12ClN3O4/c1-5(2)8(10(15)16)13-9-7(11)3-6(4-12-9)14(17)18/h3-5,8H,1-2H3,(H,12,13)(H,15,16)/t8-/m0/s1
InChIKeyLDHMMRKATNOOIZ-QMMMGPOBSA-N
MW273.68 g/mol
LogP2.16
Rot. Bonds5

About (2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid (PubChem CID 120964337) has the molecular formula C10H12ClN3O4 and a molecular weight of 273.68 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
PubChem CID120964337
Molecular FormulaC10H12ClN3O4
Molecular Weight273.68 g/mol
Exact Mass273.05
IUPAC Name(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1ncc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C10H12ClN3O4/c1-5(2)8(10(15)16)13-9-7(11)3-6(4-12-9)14(17)18/h3-5,8H,1-2H3,(H,12,13)(H,15,16)/t8-/m0/s1
InChIKeyLDHMMRKATNOOIZ-QMMMGPOBSA-N
XLogP2.16
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.16
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'}

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Related Compounds

(2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 122049570
(2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
CID 120964347
3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 103886344
3-chloro-5-nitro-N-(1-thiophen-3-ylethyl)pyridin-2-amine
CID 114046558
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid
CID 71355743
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113415973
1-[(3-chloro-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 114046425
2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046842
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334
3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
CID 133333171

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid (CID 120964337) is (2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid is CC(C)[C@H](Nc1ncc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The InChIKey is LDHMMRKATNOOIZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12ClN3O4/c1-5(2)8(10(15)16)13-9-7(11)3-6(4-12-9)14(17)18/h3-5,8H,1-2H3,(H,12,13)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid has a molecular weight of 273.68 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 120964337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).