(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid

C20H21N3O4S — CID 119367117

IUPAC(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid
SMILESCc1sc2nc(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)[nH]c(=O)c2c1C
InChIInChI=1S/C20H21N3O4S/c1-11-12(2)28-19-17(11)18(25)22-15(23-19)8-9-16(24)21-14(20(26)27)10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3,(H,21,24)(H,26,27)(H,22,23,25)/t14-/m1/s1
InChIKeyKUPKMGQOFYEUJG-CQSZACIVSA-N
MW399.47 g/mol
LogP2.35
Rot. Bonds7

About (2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid

(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 119367117) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID119367117
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid
SMILESCc1sc2nc(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)[nH]c(=O)c2c1C
InChIInChI=1S/C20H21N3O4S/c1-11-12(2)28-19-17(11)18(25)22-15(23-19)8-9-16(24)21-14(20(26)27)10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3,(H,21,24)(H,26,27)(H,22,23,25)/t14-/m1/s1
InChIKeyKUPKMGQOFYEUJG-CQSZACIVSA-N
XLogP2.35
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid
CID 119199554
5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110750
N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886753
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 86845012
N-(6-amino-3-pyridinyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride
CID 119515230
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 3360520
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(3-methylcyclohexyl)propanamide
CID 47077290
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680672
(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid
CID 135625145

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid (CID 119367117) is (2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid is Cc1sc2nc(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)[nH]c(=O)c2c1C.
What is the InChIKey of (2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is KUPKMGQOFYEUJG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-11-12(2)28-19-17(11)18(25)22-15(23-19)8-9-16(24)21-14(20(26)27)10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3,(H,21,24)(H,26,27)(H,22,23,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid?
(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 399.47 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).