(2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid

C17H20N2O4S — CID 97324026

IUPAC(2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid
SMILESCOCc1nc(C(=O)N(Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C17H20N2O4S/c1-12(17(21)22)8-19(9-13-6-4-3-5-7-13)16(20)14-11-24-15(18-14)10-23-2/h3-7,11-12H,8-10H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyZFCMKHKVSDGLRK-LBPRGKRZSA-N
MW348.42 g/mol
LogP2.65
Rot. Bonds8

About (2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid

(2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 97324026) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid
PubChem CID97324026
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid
SMILESCOCc1nc(C(=O)N(Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C17H20N2O4S/c1-12(17(21)22)8-19(9-13-6-4-3-5-7-13)16(20)14-11-24-15(18-14)10-23-2/h3-7,11-12H,8-10H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyZFCMKHKVSDGLRK-LBPRGKRZSA-N
XLogP2.65
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
N-(4-anilinophenyl)-2-(methoxymethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 86847591
2-benzyl-N,N-bis(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 78863881
N-benzyl-2-[(2,6-dimethoxyphenoxy)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 46003452
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
2-(1-aminoethyl)-N-benzyl-N-propyl-1,3-thiazole-4-carboxamide
CID 66388279
N-benzyl-2-(2-chlorophenyl)-N-(2-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 167914091
2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119688844
N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 111758375
2-(2-aminoethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618164
2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 120524228
2-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-N-benzyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120632455

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid (CID 97324026) is (2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid is COCc1nc(C(=O)N(Cc2ccccc2)C[C@H](C)C(=O)O)cs1.
What is the InChIKey of (2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is ZFCMKHKVSDGLRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12(17(21)22)8-19(9-13-6-4-3-5-7-13)16(20)14-11-24-15(18-14)10-23-2/h3-7,11-12H,8-10H2,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid?
(2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 97324026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).