(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid

C18H21N3O4 — CID 129468567

IUPAC(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid
SMILESCc1c(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)cnn1C(C)C
InChIInChI=1S/C18H21N3O4/c1-10(2)21-11(3)14(9-19-21)17(22)20-16(18(23)24)13-4-5-15-12(8-13)6-7-25-15/h4-5,8-10,16H,6-7H2,1-3H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyGFGHTTKELULUDU-INIZCTEOSA-N
MW343.38 g/mol
LogP2.26
Rot. Bonds5

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

(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid (PubChem CID 129468567) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid
PubChem CID129468567
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid
SMILESCc1c(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)cnn1C(C)C
InChIInChI=1S/C18H21N3O4/c1-10(2)21-11(3)14(9-19-21)17(22)20-16(18(23)24)13-4-5-15-12(8-13)6-7-25-15/h4-5,8-10,16H,6-7H2,1-3H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyGFGHTTKELULUDU-INIZCTEOSA-N
XLogP2.26
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid
CID 129469491
(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 129468755
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 51595031
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908097
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)acetamide
CID 62541518
2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 23335826
2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid
CID 120530351
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999513
2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetamide
CID 62225836
methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate
CID 62394211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid (CID 129468567) is (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid is Cc1c(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)cnn1C(C)C.
What is the InChIKey of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid?
The InChIKey is GFGHTTKELULUDU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10(2)21-11(3)14(9-19-21)17(22)20-16(18(23)24)13-4-5-15-12(8-13)6-7-25-15/h4-5,8-10,16H,6-7H2,1-3H3,(H,20,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid?
(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 129468567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).