(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid

C9H13N3O4S — CID 120964548

IUPAC(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
SMILESCC(C)C[C@H](Nc1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-5(2)3-6(8(13)14)11-9-10-4-7(17-9)12(15)16/h4-6H,3H2,1-2H3,(H,10,11)(H,13,14)/t6-/m0/s1
InChIKeyUYKGFWWYPARYTG-LURJTMIESA-N
MW259.29 g/mol
LogP1.96
Rot. Bonds6

About (2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid

(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid (PubChem CID 120964548) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
PubChem CID120964548
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
SMILESCC(C)C[C@H](Nc1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-5(2)3-6(8(13)14)11-9-10-4-7(17-9)12(15)16/h4-6H,3H2,1-2H3,(H,10,11)(H,13,14)/t6-/m0/s1
InChIKeyUYKGFWWYPARYTG-LURJTMIESA-N
XLogP1.96
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
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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Related Compounds

(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid
CID 102769782
(2R)-4-methyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 122049216
(2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide
CID 110482466
4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol
CID 107153381
(2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
CID 122050071
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
CID 43238542
3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid
CID 102769799
N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
CID 102770556
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-phenylethanol
CID 102770772

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid (CID 120964548) is (2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid is CC(C)C[C@H](Nc1ncc([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid?
The InChIKey is UYKGFWWYPARYTG-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5(2)3-6(8(13)14)11-9-10-4-7(17-9)12(15)16/h4-6H,3H2,1-2H3,(H,10,11)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid?
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid has a molecular weight of 259.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid is sourced from PubChem (CID 120964548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).