[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride

C16H19ClN4O5S — CID 135262702

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.Cl
InChIInChI=1S/C16H18N4O5S.ClH/c1-16(2,3)12(17)14(22)25-10-7-5-4-6-9(10)13(21)19-15-18-8-11(26-15)20(23)24;/h4-8,12H,17H2,1-3H3,(H,18,19,21);1H/t12-;/m1./s1
InChIKeyDBUQSBIXBUZXGQ-UTONKHPSSA-N
MW414.87 g/mol
LogP3.00
Rot. Bonds5

About [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride (PubChem CID 135262702) has the molecular formula C16H19ClN4O5S and a molecular weight of 414.87 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
PubChem CID135262702
Molecular FormulaC16H19ClN4O5S
Molecular Weight414.87 g/mol
Exact Mass414.08
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.Cl
InChIInChI=1S/C16H18N4O5S.ClH/c1-16(2,3)12(17)14(22)25-10-7-5-4-6-9(10)13(21)19-15-18-8-11(26-15)20(23)24;/h4-8,12H,17H2,1-3H3,(H,18,19,21);1H/t12-;/m1./s1
InChIKeyDBUQSBIXBUZXGQ-UTONKHPSSA-N
XLogP3.00
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride (CID 135262702) is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride is CC(C)(C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.Cl.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride?
The InChIKey is DBUQSBIXBUZXGQ-UTONKHPSSA-N. The full InChI is InChI=1S/C16H18N4O5S.ClH/c1-16(2,3)12(17)14(22)25-10-7-5-4-6-9(10)13(21)19-15-18-8-11(26-15)20(23)24;/h4-8,12H,17H2,1-3H3,(H,18,19,21);1H/t12-;/m1./s1.
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride?
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride has a molecular weight of 414.87 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride is sourced from PubChem (CID 135262702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).