(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

C16H16N2O5S — CID 129468755

IUPAC(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESCOCc1nc(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C16H16N2O5S/c1-22-7-13-17-11(8-24-13)15(19)18-14(16(20)21)10-2-3-12-9(6-10)4-5-23-12/h2-3,6,8,14H,4-5,7H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyJBUIQVLOTXFTIK-AWEZNQCLSA-N
MW348.38 g/mol
LogP1.78
Rot. Bonds6

About (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (PubChem CID 129468755) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
PubChem CID129468755
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESCOCc1nc(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C16H16N2O5S/c1-22-7-13-17-11(8-24-13)15(19)18-14(16(20)21)10-2-3-12-9(6-10)4-5-23-12/h2-3,6,8,14H,4-5,7H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyJBUIQVLOTXFTIK-AWEZNQCLSA-N
XLogP1.78
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid
CID 129468567
(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid
CID 129469491
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)acetamide
CID 62541518
2-(3,4-dihydro-2H-chromen-6-yl)-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]acetamide
CID 138002283
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 95043842
benzyl N-[1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)-2-oxoethyl]carbamate
CID 20531248
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid
CID 99702625
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 48577876
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62787001
methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride
CID 171240480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (CID 129468755) is (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is COCc1nc(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)cs1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The InChIKey is JBUIQVLOTXFTIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-22-7-13-17-11(8-24-13)15(19)18-14(16(20)21)10-2-3-12-9(6-10)4-5-23-12/h2-3,6,8,14H,4-5,7H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid has a molecular weight of 348.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 129468755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).