(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid

C22H31N5O5 — CID 11453608

IUPAC(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCCN(CCN(C)C)C(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O
InChIInChI=1S/C22H31N5O5/c1-6-27(12-11-25(2)3)22(31)24-17(21(29)30)13-15-7-9-16(10-8-15)19-18(32-5)14-23-26(4)20(19)28/h7-10,14,17H,6,11-13H2,1-5H3,(H,24,31)(H,29,30)/t17-/m0/s1
InChIKeyBTYYJTSZPHYDAT-KRWDZBQOSA-N
MW445.52 g/mol
LogP1.04
Rot. Bonds10

About (2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid

(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (PubChem CID 11453608) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
PubChem CID11453608
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCCN(CCN(C)C)C(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O
InChIInChI=1S/C22H31N5O5/c1-6-27(12-11-25(2)3)22(31)24-17(21(29)30)13-15-7-9-16(10-8-15)19-18(32-5)14-23-26(4)20(19)28/h7-10,14,17H,6,11-13H2,1-5H3,(H,24,31)(H,29,30)/t17-/m0/s1
InChIKeyBTYYJTSZPHYDAT-KRWDZBQOSA-N
XLogP1.04
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[ethyl(naphthalen-1-yl)carbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11191247
(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)-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
(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-dichlorobenzenecarbothioyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid;2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 176713312
(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[[phenyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 167336815
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-3-oxo-2-(2-oxopropyl)pyridazin-4-yl]phenyl]propanoic acid
CID 11283758
(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167336760
2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 90801186
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid
CID 176981017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (CID 11453608) is (2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is CCN(CCN(C)C)C(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The InChIKey is BTYYJTSZPHYDAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-6-27(12-11-25(2)3)22(31)24-17(21(29)30)13-15-7-9-16(10-8-15)19-18(32-5)14-23-26(4)20(19)28/h7-10,14,17H,6,11-13H2,1-5H3,(H,24,31)(H,29,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 1.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 11453608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).