(3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C20H18FN3O5S — CID 135365739

IUPAC(3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(-c3cccc(F)c3)s2)c1=O
InChIInChI=1S/C20H18FN3O5S/c1-24-8-7-14(25)18(19(24)28)23-20(29)22-13(10-17(26)27)16-6-5-15(30-16)11-3-2-4-12(21)9-11/h2-9,13,25H,10H2,1H3,(H,26,27)(H2,22,23,29)/t13-/m0/s1
InChIKeyACNSBHLIDANAGH-ZDUSSCGKSA-N
MW431.45 g/mol
LogP3.30
Rot. Bonds6

About (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135365739) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135365739
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Name(3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(-c3cccc(F)c3)s2)c1=O
InChIInChI=1S/C20H18FN3O5S/c1-24-8-7-14(25)18(19(24)28)23-20(29)22-13(10-17(26)27)16-6-5-15(30-16)11-3-2-4-12(21)9-11/h2-9,13,25H,10H2,1H3,(H,26,27)(H2,22,23,29)/t13-/m0/s1
InChIKeyACNSBHLIDANAGH-ZDUSSCGKSA-N
XLogP3.30
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135365739) is (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(-c3cccc(F)c3)s2)c1=O.
What is the InChIKey of (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is ACNSBHLIDANAGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-24-8-7-14(25)18(19(24)28)23-20(29)22-13(10-17(26)27)16-6-5-15(30-16)11-3-2-4-12(21)9-11/h2-9,13,25H,10H2,1H3,(H,26,27)(H2,22,23,29)/t13-/m0/s1.
What are the key properties of (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 431.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135365739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).