(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid

C23H21N5O5 — CID 135366108

IUPAC(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid
SMILESCn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(-n3ncc4ccccc43)c2)c1=O
InChIInChI=1S/C23H21N5O5/c1-27-10-9-19(29)21(22(27)32)26-23(33)25-17(12-20(30)31)14-6-4-7-16(11-14)28-18-8-3-2-5-15(18)13-24-28/h2-11,13,17,29H,12H2,1H3,(H,30,31)(H2,25,26,33)/t17-/m0/s1
InChIKeyCKDVKJBUEXZYEG-KRWDZBQOSA-N
MW447.45 g/mol
LogP2.77
Rot. Bonds6

About (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid

(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid (PubChem CID 135366108) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid
PubChem CID135366108
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid
SMILESCn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(-n3ncc4ccccc43)c2)c1=O
InChIInChI=1S/C23H21N5O5/c1-27-10-9-19(29)21(22(27)32)26-23(33)25-17(12-20(30)31)14-6-4-7-16(11-14)28-18-8-3-2-5-15(18)13-24-28/h2-11,13,17,29H,12H2,1H3,(H,30,31)(H2,25,26,33)/t17-/m0/s1
InChIKeyCKDVKJBUEXZYEG-KRWDZBQOSA-N
XLogP2.77
TPSA138.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid (CID 135366108) is (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid is Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(-n3ncc4ccccc43)c2)c1=O.
What is the InChIKey of (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid?
The InChIKey is CKDVKJBUEXZYEG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-27-10-9-19(29)21(22(27)32)26-23(33)25-17(12-20(30)31)14-6-4-7-16(11-14)28-18-8-3-2-5-15(18)13-24-28/h2-11,13,17,29H,12H2,1H3,(H,30,31)(H2,25,26,33)/t17-/m0/s1.
What are the key properties of (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid?
(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid has a molecular weight of 447.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-indazol-1-ylphenyl)propanoic acid is sourced from PubChem (CID 135366108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).