(3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid

C27H24ClN3O5 — CID 66768689

IUPAC(3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid
SMILESO=C(O)C[C@@H](Cc1cccc2ccccc12)NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C27H24ClN3O5/c28-22-11-4-2-7-19(22)16-31-13-12-23(32)25(26(31)35)30-27(36)29-20(15-24(33)34)14-18-9-5-8-17-6-1-3-10-21(17)18/h1-13,20,32H,14-16H2,(H,33,34)(H2,29,30,36)/t20-/m1/s1
InChIKeyHMYDRQBQDJYUFU-HXUWFJFHSA-N
MW505.96 g/mol
LogP4.62
Rot. Bonds8

About (3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid

(3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid (PubChem CID 66768689) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is (3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid
PubChem CID66768689
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC Name(3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid
SMILESO=C(O)C[C@@H](Cc1cccc2ccccc12)NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C27H24ClN3O5/c28-22-11-4-2-7-19(22)16-31-13-12-23(32)25(26(31)35)30-27(36)29-20(15-24(33)34)14-18-9-5-8-17-6-1-3-10-21(17)18/h1-13,20,32H,14-16H2,(H,33,34)(H2,29,30,36)/t20-/m1/s1
InChIKeyHMYDRQBQDJYUFU-HXUWFJFHSA-N
XLogP4.62
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid
CID 54703665
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 54703641
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methoxyphenyl)propanoic acid
CID 57318985
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 66768240
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 66768742
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
CID 66768392
3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 151938683
3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 10206153
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768877
(3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768346
(3R)-3-acetamido-4-naphthalen-1-ylbutanoic acid
CID 166000608
(3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768821

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid?
The IUPAC name of (3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid (CID 66768689) is (3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for (3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid?
The canonical SMILES for (3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid is O=C(O)C[C@@H](Cc1cccc2ccccc12)NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O.
What is the InChIKey of (3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid?
The InChIKey is HMYDRQBQDJYUFU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c28-22-11-4-2-7-19(22)16-31-13-12-23(32)25(26(31)35)30-27(36)29-20(15-24(33)34)14-18-9-5-8-17-6-1-3-10-21(17)18/h1-13,20,32H,14-16H2,(H,33,34)(H2,29,30,36)/t20-/m1/s1.
What are the key properties of (3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid?
(3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid has a molecular weight of 505.96 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 66768689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).