[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate

C17H21N3O3S — CID 131998393

IUPAC[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(C)s1
InChIInChI=1S/C17H21N3O3S/c1-4-10(2)14(18)16(22)23-13-8-6-5-7-12(13)15(21)20-17-19-9-11(3)24-17/h5-10,14H,4,18H2,1-3H3,(H,19,20,21)/t10-,14-/m0/s1
InChIKeyUNKGISVODHPWPO-HZMBPMFUSA-N
MW347.44 g/mol
LogP2.98
Rot. Bonds6

About [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate

[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 131998393) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate
PubChem CID131998393
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(C)s1
InChIInChI=1S/C17H21N3O3S/c1-4-10(2)14(18)16(22)23-13-8-6-5-7-12(13)15(21)20-17-19-9-11(3)24-17/h5-10,14H,4,18H2,1-3H3,(H,19,20,21)/t10-,14-/m0/s1
InChIKeyUNKGISVODHPWPO-HZMBPMFUSA-N
XLogP2.98
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate (CID 131998393) is [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(C)s1.
What is the InChIKey of [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is UNKGISVODHPWPO-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-10(2)14(18)16(22)23-13-8-6-5-7-12(13)15(21)20-17-19-9-11(3)24-17/h5-10,14H,4,18H2,1-3H3,(H,19,20,21)/t10-,14-/m0/s1.
What are the key properties of [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate?
[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 347.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 131998393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).