(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C24H21ClF3N3O7 — CID 66768506

IUPAC(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCOc1cccc(Cl)c1Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C24H21ClF3N3O7/c1-37-19-4-2-3-16(25)15(19)12-31-10-9-18(32)21(22(31)35)30-23(36)29-17(11-20(33)34)13-5-7-14(8-6-13)38-24(26,27)28/h2-10,17,32H,11-12H2,1H3,(H,33,34)(H2,29,30,36)/t17-/m0/s1
InChIKeyRDKLLOPXAPSGMJ-KRWDZBQOSA-N
MW555.89 g/mol
LogP4.50
Rot. Bonds9

About (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 66768506) has the molecular formula C24H21ClF3N3O7 and a molecular weight of 555.89 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID66768506
Molecular FormulaC24H21ClF3N3O7
Molecular Weight555.89 g/mol
Exact Mass555.10
IUPAC Name(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCOc1cccc(Cl)c1Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C24H21ClF3N3O7/c1-37-19-4-2-3-16(25)15(19)12-31-10-9-18(32)21(22(31)35)30-23(36)29-17(11-20(33)34)13-5-7-14(8-6-13)38-24(26,27)28/h2-10,17,32H,11-12H2,1H3,(H,33,34)(H2,29,30,36)/t17-/m0/s1
InChIKeyRDKLLOPXAPSGMJ-KRWDZBQOSA-N
XLogP4.50
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.89
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 66768506) is (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is COc1cccc(Cl)c1Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is RDKLLOPXAPSGMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21ClF3N3O7/c1-37-19-4-2-3-16(25)15(19)12-31-10-9-18(32)21(22(31)35)30-23(36)29-17(11-20(33)34)13-5-7-14(8-6-13)38-24(26,27)28/h2-10,17,32H,11-12H2,1H3,(H,33,34)(H2,29,30,36)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 555.89 g/mol, XLogP of 4.50, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66768506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).