(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C21H19F2N3O5S — CID 135365913

IUPAC(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3ccc(F)cc3F)cs2)c(=O)n1C
InChIInChI=1S/C21H19F2N3O5S/c1-10-5-16(27)19(20(30)26(10)2)25-21(31)24-15(8-18(28)29)17-6-11(9-32-17)13-4-3-12(22)7-14(13)23/h3-7,9,15,27H,8H2,1-2H3,(H,28,29)(H2,24,25,31)/t15-/m0/s1
InChIKeyZGBRILUHNMANLK-HNNXBMFYSA-N
MW463.46 g/mol
LogP3.74
Rot. Bonds6

About (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135365913) has the molecular formula C21H19F2N3O5S and a molecular weight of 463.46 g/mol. Its IUPAC name is (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135365913
Molecular FormulaC21H19F2N3O5S
Molecular Weight463.46 g/mol
Exact Mass463.10
IUPAC Name(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3ccc(F)cc3F)cs2)c(=O)n1C
InChIInChI=1S/C21H19F2N3O5S/c1-10-5-16(27)19(20(30)26(10)2)25-21(31)24-15(8-18(28)29)17-6-11(9-32-17)13-4-3-12(22)7-14(13)23/h3-7,9,15,27H,8H2,1-2H3,(H,28,29)(H2,24,25,31)/t15-/m0/s1
InChIKeyZGBRILUHNMANLK-HNNXBMFYSA-N
XLogP3.74
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135365913) is (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cc1cc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3ccc(F)cc3F)cs2)c(=O)n1C.
What is the InChIKey of (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is ZGBRILUHNMANLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19F2N3O5S/c1-10-5-16(27)19(20(30)26(10)2)25-21(31)24-15(8-18(28)29)17-6-11(9-32-17)13-4-3-12(22)7-14(13)23/h3-7,9,15,27H,8H2,1-2H3,(H,28,29)(H2,24,25,31)/t15-/m0/s1.
What are the key properties of (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 463.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135365913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).