(2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide

C9H14N4O3S — CID 110482466

IUPAC(2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H14N4O3S/c1-5(2)3-6(10)8(14)12-9-11-4-7(17-9)13(15)16/h4-6H,3,10H2,1-2H3,(H,11,12,14)/t6-/m0/s1
InChIKeyVOUGOBHJZMDEGJ-LURJTMIESA-N
MW258.30 g/mol
LogP1.36
Rot. Bonds5

About (2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide

(2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide (PubChem CID 110482466) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide
PubChem CID110482466
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name(2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H14N4O3S/c1-5(2)3-6(10)8(14)12-9-11-4-7(17-9)13(15)16/h4-6H,3,10H2,1-2H3,(H,11,12,14)/t6-/m0/s1
InChIKeyVOUGOBHJZMDEGJ-LURJTMIESA-N
XLogP1.36
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide (CID 110482466) is (2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide is CC(C)C[C@H](N)C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of (2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide?
The InChIKey is VOUGOBHJZMDEGJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-5(2)3-6(10)8(14)12-9-11-4-7(17-9)13(15)16/h4-6H,3,10H2,1-2H3,(H,11,12,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide?
(2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide has a molecular weight of 258.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide is sourced from PubChem (CID 110482466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).