(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid

C25H28N4O5 — CID 167336815

IUPAC(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid
SMILESCC(C)N(C(=O)N[C@@H](Cc1ccc(-c2c(CO)cnn(C)c2=O)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C25H28N4O5/c1-16(2)29(20-7-5-4-6-8-20)25(34)27-21(24(32)33)13-17-9-11-18(12-10-17)22-19(15-30)14-26-28(3)23(22)31/h4-12,14,16,21,30H,13,15H2,1-3H3,(H,27,34)(H,32,33)/t21-/m0/s1
InChIKeyIDXQUEARMKXYSQ-NRFANRHFSA-N
MW464.52 g/mol
LogP2.56
Rot. Bonds8

About (2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid

(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid (PubChem CID 167336815) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid
PubChem CID167336815
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid
SMILESCC(C)N(C(=O)N[C@@H](Cc1ccc(-c2c(CO)cnn(C)c2=O)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C25H28N4O5/c1-16(2)29(20-7-5-4-6-8-20)25(34)27-21(24(32)33)13-17-9-11-18(12-10-17)22-19(15-30)14-26-28(3)23(22)31/h4-12,14,16,21,30H,13,15H2,1-3H3,(H,27,34)(H,32,33)/t21-/m0/s1
InChIKeyIDXQUEARMKXYSQ-NRFANRHFSA-N
XLogP2.56
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167336760
(2S)-2-[[ethyl(naphthalen-1-yl)carbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11191247
(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11453608
3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium
CID 167336750
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid
CID 176981017
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 11442887
(2S)-2-[[2-(anilinomethyl)pyrrolidine-1-carbonyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11352648
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-5-morpholin-4-yl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11272553
(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid
CID 11225370
(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11385630
(2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11352089

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid (CID 167336815) is (2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid is CC(C)N(C(=O)N[C@@H](Cc1ccc(-c2c(CO)cnn(C)c2=O)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid?
The InChIKey is IDXQUEARMKXYSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-16(2)29(20-7-5-4-6-8-20)25(34)27-21(24(32)33)13-17-9-11-18(12-10-17)22-19(15-30)14-26-28(3)23(22)31/h4-12,14,16,21,30H,13,15H2,1-3H3,(H,27,34)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid?
(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid has a molecular weight of 464.52 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 167336815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).