(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C22H24N6O4 — CID 144957729

IUPAC(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)C(Cc1ccc(-c2ccc3c(c2)OCC(=O)N3)nc1)c1nn[nH]n1
InChIInChI=1S/C22H24N6O4/c1-12(2)7-16(22(30)31)15(21-25-27-28-26-21)8-13-3-5-17(23-10-13)14-4-6-18-19(9-14)32-11-20(29)24-18/h3-6,9-10,12,15-16H,7-8,11H2,1-2H3,(H,24,29)(H,30,31)(H,25,26,27,28)/t15?,16-/m0/s1
InChIKeyGREBFZGDDYEQMI-LYKKTTPLSA-N
MW436.47 g/mol
LogP2.67
Rot. Bonds8

About (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 144957729) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID144957729
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)C(Cc1ccc(-c2ccc3c(c2)OCC(=O)N3)nc1)c1nn[nH]n1
InChIInChI=1S/C22H24N6O4/c1-12(2)7-16(22(30)31)15(21-25-27-28-26-21)8-13-3-5-17(23-10-13)14-4-6-18-19(9-14)32-11-20(29)24-18/h3-6,9-10,12,15-16H,7-8,11H2,1-2H3,(H,24,29)(H,30,31)(H,25,26,27,28)/t15?,16-/m0/s1
InChIKeyGREBFZGDDYEQMI-LYKKTTPLSA-N
XLogP2.67
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123776718
(2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506574
5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid
CID 123433247
(2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 144957726
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506197
(2S)-2-[(1S)-2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506240
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-phenylpentanoic acid
CID 118499885
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957353
(2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506408
(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
CID 119361799
6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 123844029
2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 163657965

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 144957729) is (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CC(C)C[C@H](C(=O)O)C(Cc1ccc(-c2ccc3c(c2)OCC(=O)N3)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is GREBFZGDDYEQMI-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-12(2)7-16(22(30)31)15(21-25-27-28-26-21)8-13-3-5-17(23-10-13)14-4-6-18-19(9-14)32-11-20(29)24-18/h3-6,9-10,12,15-16H,7-8,11H2,1-2H3,(H,24,29)(H,30,31)(H,25,26,27,28)/t15?,16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 436.47 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 144957729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).